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1217812-97-9 | 1-Piperazinecarboxylic acid, 4-(3-carboxyphenyl)-2-methyl-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS No: 1217812-97-9 Catalog No: AG001601 MDL No:
Product Description
Catalog Number:
AG001601
Chemical Name:
1-Piperazinecarboxylic acid, 4-(3-carboxyphenyl)-2-methyl-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1217812-97-9
Molecular Formula:
C17H24N2O4
Molecular Weight:
320.3835
IUPAC Name:
3-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
InChI:
InChI=1S/C17H24N2O4/c1-12-11-18(14-7-5-6-13(10-14)15(20)21)8-9-19(12)16(22)23-17(2,3)4/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,21)/t12-/m0/s1
InChI Key:
BPSFMKPVKOWSMO-LBPRGKRZSA-N
SMILES:
C[C@H]1CN(CCN1C(=O)OC(C)(C)C)c1cccc(c1)C(=O)O
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
320.174g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.389g/mol
Monoisotopic Mass:
320.174g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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