(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide

C19H30N2O2S — CID 45256009

IUPAC(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCSCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O2S/c1-2-3-4-5-13-24-14-11-15-6-8-16(9-7-15)21-19(23)18-17(22)10-12-20-18/h6-9,17-18,20,22H,2-5,10-14H2,1H3,(H,21,23)/t17-,18?/m0/s1
InChIKeyAIHDMYSDCGRFAX-ZENAZSQFSA-N
MW350.53 g/mol
LogP3.20
Rot. Bonds10

About (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide

(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45256009) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45256009
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCSCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1
InChIInChI=1S/C19H30N2O2S/c1-2-3-4-5-13-24-14-11-15-6-8-16(9-7-15)21-19(23)18-17(22)10-12-20-18/h6-9,17-18,20,22H,2-5,10-14H2,1H3,(H,21,23)/t17-,18?/m0/s1
InChIKeyAIHDMYSDCGRFAX-ZENAZSQFSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
CID 70668594
(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
CID 45256011
N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 66993193
N-[4-(3-cyclohexylpropyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 75103478
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
CID 58507095
N-(4-decylphenyl)piperidine-4-carboxamide;hydrochloride
CID 162755830
(2S)-N-(4-butylphenyl)pyrrolidine-2-carboxamide
CID 61156078
(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 58507026
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256740
N-[4-(2-methylsulfanylethyl)phenyl]pyrrolidine-2-carboxamide
CID 119315477
N-(4-ethylphenyl)-3-methylpiperidine-2-carboxamide
CID 55060316
1-(2-decylsulfanylethyl)-4-[2-[4-(2-decylsulfanylethyl)phenyl]ethynyl]benzene
CID 141294019

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45256009) is (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCSCCc1ccc(NC(=O)C2NCC[C@@H]2O)cc1.
What is the InChIKey of (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AIHDMYSDCGRFAX-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-2-3-4-5-13-24-14-11-15-6-8-16(9-7-15)21-19(23)18-17(22)10-12-20-18/h6-9,17-18,20,22H,2-5,10-14H2,1H3,(H,21,23)/t17-,18?/m0/s1.
What are the key properties of (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45256009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).