2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid

C15H19NO3S — CID 93437286

IUPAC2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
SMILESCSc1ccc(C(=O)N2CCCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-20-13-7-5-11(6-8-13)15(19)16-9-3-2-4-12(16)10-14(17)18/h5-8,12H,2-4,9-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXZXIWFWNKZFJKX-LBPRGKRZSA-N
MW293.39 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid

2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid (PubChem CID 93437286) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
PubChem CID93437286
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
SMILESCSc1ccc(C(=O)N2CCCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-20-13-7-5-11(6-8-13)15(19)16-9-3-2-4-12(16)10-14(17)18/h5-8,12H,2-4,9-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXZXIWFWNKZFJKX-LBPRGKRZSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
[2-[2-(methylamino)ethyl]piperidin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 79217054
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]acetic acid
CID 54899855
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
2-[1-(pyridazine-4-carbonyl)piperidin-2-yl]acetic acid
CID 112640151
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
2-[1-[4-[(dimethylamino)methyl]benzoyl]pyrrolidin-2-yl]acetic acid
CID 61372238
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[(2R)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]piperidin-2-yl]acetic acid
CID 125176472

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid (CID 93437286) is 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid is CSc1ccc(C(=O)N2CCCC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid?
The InChIKey is XZXIWFWNKZFJKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-13-7-5-11(6-8-13)15(19)16-9-3-2-4-12(16)10-14(17)18/h5-8,12H,2-4,9-10H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid?
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 93437286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).