1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C17H24N3O3+ — CID 9443708

IUPAC1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H23N3O3/c1-11(20-9-7-13(8-10-20)16(18)22)17(23)19-15-6-4-3-5-14(15)12(2)21/h3-6,11,13H,7-10H2,1-2H3,(H2,18,22)(H,19,23)/p+1/t11-/m1/s1
InChIKeyXABUCDRZZWFWRW-LLVKDONJSA-O
MW318.40 g/mol
LogP-0.00
Rot. Bonds5

About 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9443708) has the molecular formula C17H24N3O3+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9443708
Molecular FormulaC17H24N3O3+
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC Name1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H23N3O3/c1-11(20-9-7-13(8-10-20)16(18)22)17(23)19-15-6-4-3-5-14(15)12(2)21/h3-6,11,13H,7-10H2,1-2H3,(H2,18,22)(H,19,23)/p+1/t11-/m1/s1
InChIKeyXABUCDRZZWFWRW-LLVKDONJSA-O
XLogP-0.00
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
1-[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443694
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
(2R)-N-(2-acetylphenyl)-2-(cyclooctylamino)propanamide
CID 9444335
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
2-(2-bromopropanoylamino)benzamide
CID 14588064

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9443708) is 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is CC(=O)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is XABUCDRZZWFWRW-LLVKDONJSA-O. The full InChI is InChI=1S/C17H23N3O3/c1-11(20-9-7-13(8-10-20)16(18)22)17(23)19-15-6-4-3-5-14(15)12(2)21/h3-6,11,13H,7-10H2,1-2H3,(H2,18,22)(H,19,23)/p+1/t11-/m1/s1.
What are the key properties of 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 318.40 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).