(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide

C22H24ClN3O5 — CID 99087998

IUPAC(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H24ClN3O5/c1-14-11-15(6-8-18(14)26(29)30)21(27)25-10-4-5-19(25)22(28)24(2)13-16-12-17(23)7-9-20(16)31-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3/t19-/m1/s1
InChIKeyVVENARZEZDXIQM-LJQANCHMSA-N
MW445.90 g/mol
LogP3.83
Rot. Bonds6

About (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide

(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 99087998) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
PubChem CID99087998
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H24ClN3O5/c1-14-11-15(6-8-18(14)26(29)30)21(27)25-10-4-5-19(25)22(28)24(2)13-16-12-17(23)7-9-20(16)31-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3/t19-/m1/s1
InChIKeyVVENARZEZDXIQM-LJQANCHMSA-N
XLogP3.83
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 95278534
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 99088136
3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232500
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
1-(3-bromo-4-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60710234
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide (CID 99087998) is (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide is COc1ccc(Cl)cc1CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is VVENARZEZDXIQM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-14-11-15(6-8-18(14)26(29)30)21(27)25-10-4-5-19(25)22(28)24(2)13-16-12-17(23)7-9-20(16)31-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 99087998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).