pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C18H25NO3S — CID 145439842

IUPACpentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H25NO3S/c1-3-4-5-12-22-18(21)19-11-10-15(13-19)17(20)14-6-8-16(23-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyJTERICLMRZFMNU-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.24
Rot. Bonds7

About pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 145439842) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID145439842
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Namepentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H25NO3S/c1-3-4-5-12-22-18(21)19-11-10-15(13-19)17(20)14-6-8-16(23-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyJTERICLMRZFMNU-UHFFFAOYSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-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

[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 145439896
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
[1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 24793132

Frequently Asked Questions

What is the IUPAC name of pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 145439842) is pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCCCCOC(=O)N1CCC(C(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is JTERICLMRZFMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-4-5-12-22-18(21)19-11-10-15(13-19)17(20)14-6-8-16(23-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3.
What are the key properties of pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145439842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).