(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C15H21ClN3O2+ — CID 9306029

IUPAC(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClN3O2/c16-13-5-1-3-11(7-13)8-18-14(20)10-19-6-2-4-12(9-19)15(17)21/h1,3,5,7,12H,2,4,6,8-10H2,(H2,17,21)(H,18,20)/p+1/t12-/m0/s1
InChIKeyXIEXCFWAIDZTCV-LBPRGKRZSA-O
MW310.81 g/mol
LogP-0.26
Rot. Bonds5

About (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9306029) has the molecular formula C15H21ClN3O2+ and a molecular weight of 310.81 g/mol. Its IUPAC name is (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9306029
Molecular FormulaC15H21ClN3O2+
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClN3O2/c16-13-5-1-3-11(7-13)8-18-14(20)10-19-6-2-4-12(9-19)15(17)21/h1,3,5,7,12H,2,4,6,8-10H2,(H2,17,21)(H,18,20)/p+1/t12-/m0/s1
InChIKeyXIEXCFWAIDZTCV-LBPRGKRZSA-O
XLogP-0.26
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8546331
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 9256937
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9306029) is (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](CC(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is XIEXCFWAIDZTCV-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H20ClN3O2/c16-13-5-1-3-11(7-13)8-18-14(20)10-19-6-2-4-12(9-19)15(17)21/h1,3,5,7,12H,2,4,6,8-10H2,(H2,17,21)(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 310.81 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).