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

C16H24N3O3+ — CID 9304786

IUPAC(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H23N3O3/c1-11(19-8-4-5-12(10-19)15(17)20)16(21)18-13-6-3-7-14(9-13)22-2/h3,6-7,9,11-12H,4-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t11-,12-/m0/s1
InChIKeyPCOSGCAHIFUCOX-RYUDHWBXSA-O
MW306.39 g/mol
LogP-0.20
Rot. Bonds5

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

(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304786) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
PubChem CID9304786
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C16H23N3O3/c1-11(19-8-4-5-12(10-19)15(17)20)16(21)18-13-6-3-7-14(9-13)22-2/h3,6-7,9,11-12H,4-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t11-,12-/m0/s1
InChIKeyPCOSGCAHIFUCOX-RYUDHWBXSA-O
XLogP-0.20
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304733
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
(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-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304789
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 8543235
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304786) is (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is COc1cccc(NC(=O)[C@H](C)[NH+]2CCC[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The InChIKey is PCOSGCAHIFUCOX-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H23N3O3/c1-11(19-8-4-5-12(10-19)15(17)20)16(21)18-13-6-3-7-14(9-13)22-2/h3,6-7,9,11-12H,4-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t11-,12-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 306.39 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).