(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C17H26N2O2S — CID 111116986

IUPAC(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C17H26N2O2S/c1-12-10-14(22-17(2,3)4)7-8-15(12)18-16(21)19-9-5-6-13(19)11-20/h7-8,10,13,20H,5-6,9,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyGMYGKDMVOOLNFI-ZDUSSCGKSA-N
MW322.47 g/mol
LogP3.87
Rot. Bonds3

About (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111116986) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111116986
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C17H26N2O2S/c1-12-10-14(22-17(2,3)4)7-8-15(12)18-16(21)19-9-5-6-13(19)11-20/h7-8,10,13,20H,5-6,9,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyGMYGKDMVOOLNFI-ZDUSSCGKSA-N
XLogP3.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 95330022
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
2-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)pyrrolidine-1-carboxamide
CID 154749331
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
2-[1-[(4-methoxy-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62871728
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111116986) is (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is GMYGKDMVOOLNFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-10-14(22-17(2,3)4)7-8-15(12)18-16(21)19-9-5-6-13(19)11-20/h7-8,10,13,20H,5-6,9,11H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111116986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).