(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate

C14H17N3O4 — CID 150439119

IUPAC(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
SMILESCC(=O)N1C(c2ccccc2)CC[C@H]1C(=O)ONC(N)=O
InChIInChI=1S/C14H17N3O4/c1-9(18)17-11(10-5-3-2-4-6-10)7-8-12(17)13(19)21-16-14(15)20/h2-6,11-12H,7-8H2,1H3,(H3,15,16,20)/t11?,12-/m0/s1
InChIKeyHLJVZEVBBYBPTJ-KIYNQFGBSA-N
MW291.31 g/mol
LogP0.87
Rot. Bonds2

About (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate

(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 150439119) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID150439119
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
SMILESCC(=O)N1C(c2ccccc2)CC[C@H]1C(=O)ONC(N)=O
InChIInChI=1S/C14H17N3O4/c1-9(18)17-11(10-5-3-2-4-6-10)7-8-12(17)13(19)21-16-14(15)20/h2-6,11-12H,7-8H2,1H3,(H3,15,16,20)/t11?,12-/m0/s1
InChIKeyHLJVZEVBBYBPTJ-KIYNQFGBSA-N
XLogP0.87
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99795624
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 99795621
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 172731422
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
(2S,6S)-1-acetyl-3,3-dimethyl-2,6-diphenylpiperidin-4-one
CID 139076949

Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate (CID 150439119) is (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate is CC(=O)N1C(c2ccccc2)CC[C@H]1C(=O)ONC(N)=O.
What is the InChIKey of (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is HLJVZEVBBYBPTJ-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(18)17-11(10-5-3-2-4-6-10)7-8-12(17)13(19)21-16-14(15)20/h2-6,11-12H,7-8H2,1H3,(H3,15,16,20)/t11?,12-/m0/s1.
What are the key properties of (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate?
(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 150439119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).