4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid

C19H25N3O5 — CID 118454610

IUPAC4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2O)C1
InChIInChI=1S/C19H25N3O5/c1-12-8-17(24)22(10-12)11-14-3-2-13(9-16(14)23)18(25)20-15-4-6-21(7-5-15)19(26)27/h2-3,9,12,15,23H,4-8,10-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyAHSWCIXXRJDWAY-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.63
Rot. Bonds4

About 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid

4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 118454610) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID118454610
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2O)C1
InChIInChI=1S/C19H25N3O5/c1-12-8-17(24)22(10-12)11-14-3-2-13(9-16(14)23)18(25)20-15-4-6-21(7-5-15)19(26)27/h2-3,9,12,15,23H,4-8,10-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyAHSWCIXXRJDWAY-UHFFFAOYSA-N
XLogP1.63
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454467
3-amino-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
CID 63103190
N-cyclohexyl-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-methylpyridazin-3-yl)phenoxy]benzamide
CID 118465336
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-3-quinolin-6-yloxybenzamide
CID 123683263
2-[[4-[(2-hydroxy-5-methylbenzoyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzoic acid
CID 166031153
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
CID 108551555
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 63581482
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
4-amino-3-hydroxy-N-(1-methylpiperidin-4-yl)benzamide
CID 89070568
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid (CID 118454610) is 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid is CC1CC(=O)N(Cc2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2O)C1.
What is the InChIKey of 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is AHSWCIXXRJDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12-8-17(24)22(10-12)11-14-3-2-13(9-16(14)23)18(25)20-15-4-6-21(7-5-15)19(26)27/h2-3,9,12,15,23H,4-8,10-11H2,1H3,(H,20,25)(H,26,27).
What are the key properties of 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid?
4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118454610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).