(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide

C15H22N2O3S — CID 124737529

IUPAC(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccc([S@@](C)=O)cc2)[C@H]1CO
InChIInChI=1S/C15H22N2O3S/c1-11-7-8-17(14(11)10-18)15(19)16-9-12-3-5-13(6-4-12)21(2)20/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14+,21-/m1/s1
InChIKeyPSUHCXSSJMCNGX-DQCMRGAYSA-N
MW310.42 g/mol
LogP1.34
Rot. Bonds4

About (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide

(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 124737529) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID124737529
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccc([S@@](C)=O)cc2)[C@H]1CO
InChIInChI=1S/C15H22N2O3S/c1-11-7-8-17(14(11)10-18)15(19)16-9-12-3-5-13(6-4-12)21(2)20/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14+,21-/m1/s1
InChIKeyPSUHCXSSJMCNGX-DQCMRGAYSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2R,3R)-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 100660405
5-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 102783248
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
2-(hydroxymethyl)-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 136534776
2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 102783164
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide
CID 99831702
ethyl 2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetate
CID 102784479
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 107841420
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide (CID 124737529) is (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide is C[C@@H]1CCN(C(=O)NCc2ccc([S@@](C)=O)cc2)[C@H]1CO.
What is the InChIKey of (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is PSUHCXSSJMCNGX-DQCMRGAYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-7-8-17(14(11)10-18)15(19)16-9-12-3-5-13(6-4-12)21(2)20/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14+,21-/m1/s1.
What are the key properties of (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide?
(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(hydroxymethyl)-3-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 124737529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).