(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

C16H24N3O2+ — CID 9304733

IUPAC(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H23N3O2/c1-11-5-3-7-14(9-11)18-16(21)12(2)19-8-4-6-13(10-19)15(17)20/h3,5,7,9,12-13H,4,6,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t12-,13+/m1/s1
InChIKeyVSYLRNQPGZSSCZ-OLZOCXBDSA-O
MW290.39 g/mol
LogP0.10
Rot. Bonds4

About (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304733) has the molecular formula C16H24N3O2+ and a molecular weight of 290.39 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
PubChem CID9304733
Molecular FormulaC16H24N3O2+
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H23N3O2/c1-11-5-3-7-14(9-11)18-16(21)12(2)19-8-4-6-13(10-19)15(17)20/h3,5,7,9,12-13H,4,6,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t12-,13+/m1/s1
InChIKeyVSYLRNQPGZSSCZ-OLZOCXBDSA-O
XLogP0.10
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304736
(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304786
(3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304671
(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9267869
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304819
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613
(3S)-1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9116499
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 8543235
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304733) is (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is Cc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The InChIKey is VSYLRNQPGZSSCZ-OLZOCXBDSA-O. The full InChI is InChI=1S/C16H23N3O2/c1-11-5-3-7-14(9-11)18-16(21)12(2)19-8-4-6-13(10-19)15(17)20/h3,5,7,9,12-13H,4,6,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t12-,13+/m1/s1.
What are the key properties of (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).