(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide

C17H23N3OS — CID 98349166

IUPAC(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCSCc1cccc(NC(=O)N2CC[C@@H](N3CC=CC3)C2)c1
InChIInChI=1S/C17H23N3OS/c1-22-13-14-5-4-6-15(11-14)18-17(21)20-10-7-16(12-20)19-8-2-3-9-19/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyGMJSVWROFBAOKE-MRXNPFEDSA-N
MW317.46 g/mol
LogP3.03
Rot. Bonds4

About (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide

(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 98349166) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID98349166
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCSCc1cccc(NC(=O)N2CC[C@@H](N3CC=CC3)C2)c1
InChIInChI=1S/C17H23N3OS/c1-22-13-14-5-4-6-15(11-14)18-17(21)20-10-7-16(12-20)19-8-2-3-9-19/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyGMJSVWROFBAOKE-MRXNPFEDSA-N
XLogP3.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamido-4-chlorophenyl)-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71870359
N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111475142
(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040
(9aR)-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 97022143
(3R)-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95167995
(9aS)-N-(3-ethylphenyl)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98743883
(3R)-3-hydroxy-N-[3-(3-phenylpropyl)phenyl]pyrrolidine-1-carboxamide
CID 111431591
3-(4-benzylpiperidin-1-yl)-N-(3-methylsulfanylphenyl)azetidine-1-carboxamide
CID 23140490
(3S)-N-[3-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95168046
N-[3-[2-(methylamino)-2-oxoethyl]phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide
CID 118762293
2-[3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345847
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 98349320

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide (CID 98349166) is (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide is CSCc1cccc(NC(=O)N2CC[C@@H](N3CC=CC3)C2)c1.
What is the InChIKey of (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GMJSVWROFBAOKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-22-13-14-5-4-6-15(11-14)18-17(21)20-10-7-16(12-20)19-8-2-3-9-19/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,21)/t16-/m1/s1.
What are the key properties of (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide?
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 98349166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).