4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate

C20H30N2O3 — CID 174728422

IUPAC4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)21-19(24)25-14-8-7-9-16-12-13-22(15-16)18(23)17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3,(H,21,24)
InChIKeyIXSDMRKUZBPPEV-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.84
Rot. Bonds6

About 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate

4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate (PubChem CID 174728422) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate.

Molecular Properties

Compound Name4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate
PubChem CID174728422
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)21-19(24)25-14-8-7-9-16-12-13-22(15-16)18(23)17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3,(H,21,24)
InChIKeyIXSDMRKUZBPPEV-UHFFFAOYSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate 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

[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 46378993
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one
CID 124875530
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
(1-acetylpyrrolidin-3-yl)methyl N-tert-butylcarbamate
CID 142766919
2-amino-N-[(1-benzoylpiperidin-4-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120990471
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate?
The IUPAC name of 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate (CID 174728422) is 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate.
What is the SMILES notation for 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate?
The canonical SMILES for 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCCC1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate?
The InChIKey is IXSDMRKUZBPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)21-19(24)25-14-8-7-9-16-12-13-22(15-16)18(23)17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3,(H,21,24).
What are the key properties of 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate?
4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate has a molecular weight of 346.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate is sourced from PubChem (CID 174728422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).