(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C21H22N2O8 — CID 67013733

IUPAC(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(O)C[C@@]2(C)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H22N2O8/c1-21(20(26)27)10-14(24)11-22(21)19(25)15-8-17(30-2)18(9-16(15)23(28)29)31-12-13-6-4-3-5-7-13/h3-9,14,24H,10-12H2,1-2H3,(H,26,27)/t14?,21-/m0/s1
InChIKeyPDJMJBFCGGAMOO-YNNZGITBSA-N
MW430.41 g/mol
LogP2.23
Rot. Bonds7

About (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 67013733) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID67013733
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(O)C[C@@]2(C)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H22N2O8/c1-21(20(26)27)10-14(24)11-22(21)19(25)15-8-17(30-2)18(9-16(15)23(28)29)31-12-13-6-4-3-5-7-13/h3-9,14,24H,10-12H2,1-2H3,(H,26,27)/t14?,21-/m0/s1
InChIKeyPDJMJBFCGGAMOO-YNNZGITBSA-N
XLogP2.23
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
CID 155026021
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 67013733) is (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2CC(O)C[C@@]2(C)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PDJMJBFCGGAMOO-YNNZGITBSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-21(20(26)27)10-14(24)11-22(21)19(25)15-8-17(30-2)18(9-16(15)23(28)29)31-12-13-6-4-3-5-7-13/h3-9,14,24H,10-12H2,1-2H3,(H,26,27)/t14?,21-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67013733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).