(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide

C20H22Cl2N2O2 — CID 67131465

IUPAC(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-13-23-20(25)17-12-24(10-14-5-3-2-4-6-14)11-16(17)15-7-8-18(21)19(22)9-15/h2-9,16-17H,10-13H2,1H3,(H,23,25)/t16-,17+/m1/s1
InChIKeySNBJJIDEYLRJJL-SJORKVTESA-N
MW393.31 g/mol
LogP3.93
Rot. Bonds6

About (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide

(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 67131465) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID67131465
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-13-23-20(25)17-12-24(10-14-5-3-2-4-6-14)11-16(17)15-7-8-18(21)19(22)9-15/h2-9,16-17H,10-13H2,1H3,(H,23,25)/t16-,17+/m1/s1
InChIKeySNBJJIDEYLRJJL-SJORKVTESA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139780883
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
CID 67233832
N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009286
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
1-benzyl-N-(3-methylphenyl)-4-pyridin-4-ylpyrrolidine-3-carboxamide
CID 156611571
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
2-[(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethanamine
CID 68954239

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide (CID 67131465) is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide is COCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is SNBJJIDEYLRJJL-SJORKVTESA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-26-13-23-20(25)17-12-24(10-14-5-3-2-4-6-14)11-16(17)15-7-8-18(21)19(22)9-15/h2-9,16-17H,10-13H2,1H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 393.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 67131465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).