(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide

C20H31N3O2 — CID 124619890

IUPAC(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)N2C[C@@H](CO)[C@H](C)C2)N2CCCC2)cc1
InChIInChI=1S/C20H31N3O2/c1-15-5-7-17(8-6-15)19(22-9-3-4-10-22)11-21-20(25)23-12-16(2)18(13-23)14-24/h5-8,16,18-19,24H,3-4,9-14H2,1-2H3,(H,21,25)/t16-,18+,19-/m1/s1
InChIKeyLUIBBNICHDVUFB-NZSAHSFTSA-N
MW345.49 g/mol
LogP2.40
Rot. Bonds5

About (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide

(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide (PubChem CID 124619890) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide
PubChem CID124619890
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)N2C[C@@H](CO)[C@H](C)C2)N2CCCC2)cc1
InChIInChI=1S/C20H31N3O2/c1-15-5-7-17(8-6-15)19(22-9-3-4-10-22)11-21-20(25)23-12-16(2)18(13-23)14-24/h5-8,16,18-19,24H,3-4,9-14H2,1-2H3,(H,21,25)/t16-,18+,19-/m1/s1
InChIKeyLUIBBNICHDVUFB-NZSAHSFTSA-N
XLogP2.40
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122122349
3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 35343824
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 7384699
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119866490
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 43842812
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]thiomorpholine-4-carboxamide
CID 122563662
ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 112504461
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
CID 35126632
(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride
CID 120634783

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide (CID 124619890) is (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide is Cc1ccc([C@@H](CNC(=O)N2C[C@@H](CO)[C@H](C)C2)N2CCCC2)cc1.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide?
The InChIKey is LUIBBNICHDVUFB-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-5-7-17(8-6-15)19(22-9-3-4-10-22)11-21-20(25)23-12-16(2)18(13-23)14-24/h5-8,16,18-19,24H,3-4,9-14H2,1-2H3,(H,21,25)/t16-,18+,19-/m1/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide?
(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-4-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 124619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).