(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide

C23H27N3O5 — CID 99088136

IUPAC(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H27N3O5/c1-14-7-10-21(31-4)18(12-14)16(3)24-22(27)20-6-5-11-25(20)23(28)17-8-9-19(26(29)30)15(2)13-17/h7-10,12-13,16,20H,5-6,11H2,1-4H3,(H,24,27)/t16-,20+/m1/s1
InChIKeyJMJHTSRWMQZXEB-UZLBHIALSA-N
MW425.49 g/mol
LogP3.70
Rot. Bonds6

About (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 99088136) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
PubChem CID99088136
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H27N3O5/c1-14-7-10-21(31-4)18(12-14)16(3)24-22(27)20-6-5-11-25(20)23(28)17-8-9-19(26(29)30)15(2)13-17/h7-10,12-13,16,20H,5-6,11H2,1-4H3,(H,24,27)/t16-,20+/m1/s1
InChIKeyJMJHTSRWMQZXEB-UZLBHIALSA-N
XLogP3.70
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

N-(1-aminohexan-2-yl)-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 119667834
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120654300
(2R)-1-(3,5-dichlorobenzoyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95278526
(2R)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 99087998
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120574093
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
(2S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412352
(2R)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412359
4-(3-methoxy-4-methylbenzoyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]piperazine-1-carboxamide
CID 55922461

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide (CID 99088136) is (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide is COc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is JMJHTSRWMQZXEB-UZLBHIALSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14-7-10-21(31-4)18(12-14)16(3)24-22(27)20-6-5-11-25(20)23(28)17-8-9-19(26(29)30)15(2)13-17/h7-10,12-13,16,20H,5-6,11H2,1-4H3,(H,24,27)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 99088136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).