(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide

C21H26N2O4 — CID 95769086

IUPAC(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-26-18-9-8-17(12-19(18)27-2)13-22-20(24)21(25)10-11-23(15-21)14-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyGNUYAWQAVSLHCL-OAQYLSRUSA-N
MW370.45 g/mol
LogP1.96
Rot. Bonds7

About (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide

(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide (PubChem CID 95769086) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide
PubChem CID95769086
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C21H26N2O4/c1-26-18-9-8-17(12-19(18)27-2)13-22-20(24)21(25)10-11-23(15-21)14-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,22,24)/t21-/m1/s1
InChIKeyGNUYAWQAVSLHCL-OAQYLSRUSA-N
XLogP1.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 71726690
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247157
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 33042340
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide (CID 95769086) is (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)cc1OC.
What is the InChIKey of (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide?
The InChIKey is GNUYAWQAVSLHCL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-18-9-8-17(12-19(18)27-2)13-22-20(24)21(25)10-11-23(15-21)14-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-15H2,1-2H3,(H,22,24)/t21-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 95769086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).