3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid

C22H34N2O4 — CID 174193096

IUPAC3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(NC(=O)OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C22H34N2O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-21(25)28-20-15-16-24(17-20)22(26)27/h11-14,20H,2-10,15-17H2,1H3,(H,23,25)(H,26,27)
InChIKeyPWPJPVAEMIVARI-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.67
Rot. Bonds11

About 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid

3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid (PubChem CID 174193096) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid
PubChem CID174193096
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(NC(=O)OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C22H34N2O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-21(25)28-20-15-16-24(17-20)22(26)27/h11-14,20H,2-10,15-17H2,1H3,(H,23,25)(H,26,27)
InChIKeyPWPJPVAEMIVARI-UHFFFAOYSA-N
XLogP5.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-decylbenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174193075
[(3S)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] hexanoate
CID 174927855
4-N-(4-pentylphenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26776914
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
[4-(propan-2-ylsulfonylmethyl)cyclohexyl] N-(4-butylphenyl)carbamate
CID 58145574
tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
CID 169298617
N-(4-heptylphenyl)heptanamide
CID 101077737
1-cyclohexyl-3-(4-hexylphenyl)urea
CID 4231179
(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 74233887
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692

Frequently Asked Questions

What is the IUPAC name of 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid (CID 174193096) is 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid is CCCCCCCCCCc1ccc(NC(=O)OC2CCN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid?
The InChIKey is PWPJPVAEMIVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-21(25)28-20-15-16-24(17-20)22(26)27/h11-14,20H,2-10,15-17H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid?
3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid has a molecular weight of 390.52 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174193096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).