[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid

C12H14N2O3 — CID 87405577

IUPAC[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=Cc1ccc(N2CCC(NC(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O3/c15-8-9-1-3-11(4-2-9)14-6-5-10(7-14)13-12(16)17/h1-4,8,10,13H,5-7H2,(H,16,17)
InChIKeyIZPGLNHOSJLCCJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.35
Rot. Bonds3

About [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid

[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 87405577) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID87405577
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=Cc1ccc(N2CCC(NC(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O3/c15-8-9-1-3-11(4-2-9)14-6-5-10(7-14)13-12(16)17/h1-4,8,10,13H,5-7H2,(H,16,17)
InChIKeyIZPGLNHOSJLCCJ-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid
CID 170357486
5-oxo-5-[(1-phenylpyrrolidin-3-yl)amino]pentanoic acid
CID 110482682
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954
[1-(2-amino-4-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135335154
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420

Frequently Asked Questions

What is the IUPAC name of [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid (CID 87405577) is [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid is O=Cc1ccc(N2CCC(NC(=O)O)C2)cc1.
What is the InChIKey of [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is IZPGLNHOSJLCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-8-9-1-3-11(4-2-9)14-6-5-10(7-14)13-12(16)17/h1-4,8,10,13H,5-7H2,(H,16,17).
What are the key properties of [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid?
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 234.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87405577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).