[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate

C14H17NO3S — CID 57178840

IUPAC[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C14H17NO3S/c16-13(7-10-19)18-12-6-2-1-5-11(12)14(17)15-8-3-4-9-15/h1-2,5-6,19H,3-4,7-10H2
InChIKeyOEHWYVBHYDQNPW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds4

About [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate

[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate (PubChem CID 57178840) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate
PubChem CID57178840
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C14H17NO3S/c16-13(7-10-19)18-12-6-2-1-5-11(12)14(17)15-8-3-4-9-15/h1-2,5-6,19H,3-4,7-10H2
InChIKeyOEHWYVBHYDQNPW-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate 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

[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954316
[2-(piperidine-1-carbonyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4239004
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate
CID 57247394
[2-(piperidine-1-carbonyl)phenyl] 1-methylindole-4-carboxylate
CID 154838455
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
[2-[1-(cyclopentylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26405720
2-(piperidine-1-carbonyl)phenolate
CID 101121314

Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate (CID 57178840) is [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate is O=C(CCS)Oc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate?
The InChIKey is OEHWYVBHYDQNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(7-10-19)18-12-6-2-1-5-11(12)14(17)15-8-3-4-9-15/h1-2,5-6,19H,3-4,7-10H2.
What are the key properties of [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate?
[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate has a molecular weight of 279.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate is sourced from PubChem (CID 57178840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).