(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide

C16H24N2OS — CID 77094777

IUPAC(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(SCCCN(C)C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C16H24N2OS/c1-13-6-8-14(9-7-13)20-12-4-11-18(2)16(19)15-5-3-10-17-15/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyKSRHWUTWKRBBQB-OAHLLOKOSA-N
MW292.45 g/mol
LogP2.69
Rot. Bonds6

About (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide

(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide (PubChem CID 77094777) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide
PubChem CID77094777
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(SCCCN(C)C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C16H24N2OS/c1-13-6-8-14(9-7-13)20-12-4-11-18(2)16(19)15-5-3-10-17-15/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyKSRHWUTWKRBBQB-OAHLLOKOSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274400
(2R)-N-(3-methoxypropyl)-N-methylpyrrolidine-2-carboxamide
CID 94912304
N-methyl-N-(2-methylsulfanylethyl)pyrrolidine-2-carboxamide
CID 112698005
(2S)-N-methyl-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119681881
(2R)-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 89362128
(2S)-N-methyl-N-propylpyrrolidine-2-carboxamide
CID 54558702
N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-2-carboxamide
CID 119298328
(2S)-N-methyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 61164431
N-(3-methoxypropyl)-N-methylpiperidine-2-carboxamide
CID 63008049
N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 60711684
(2S)-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 68805915
(2R)-N-ethyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 103794860

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide (CID 77094777) is (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide is Cc1ccc(SCCCN(C)C(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide?
The InChIKey is KSRHWUTWKRBBQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-13-6-8-14(9-7-13)20-12-4-11-18(2)16(19)15-5-3-10-17-15/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide?
(2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77094777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).