(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C20H18N2O9 — CID 14892248

IUPAC(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c([N+](=O)[O-])cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O9/c1-30-16-8-13(18(24)21-10-12(23)7-15(21)19(25)26)14(22(28)29)9-17(16)31-20(27)11-5-3-2-4-6-11/h2-6,8-9,12,15,23H,7,10H2,1H3,(H,25,26)/t12-,15+/m1/s1
InChIKeyFAFJYTFJDMCTHC-DOMZBBRYSA-N
MW430.37 g/mol
LogP1.48
Rot. Bonds6

About (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 14892248) has the molecular formula C20H18N2O9 and a molecular weight of 430.37 g/mol. Its IUPAC name is (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID14892248
Molecular FormulaC20H18N2O9
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c([N+](=O)[O-])cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O9/c1-30-16-8-13(18(24)21-10-12(23)7-15(21)19(25)26)14(22(28)29)9-17(16)31-20(27)11-5-3-2-4-6-11/h2-6,8-9,12,15,23H,7,10H2,1H3,(H,25,26)/t12-,15+/m1/s1
InChIKeyFAFJYTFJDMCTHC-DOMZBBRYSA-N
XLogP1.48
TPSA156.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
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
(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 170364413
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714587
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 14892248) is (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c([N+](=O)[O-])cc1OC(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FAFJYTFJDMCTHC-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H18N2O9/c1-30-16-8-13(18(24)21-10-12(23)7-15(21)19(25)26)14(22(28)29)9-17(16)31-20(27)11-5-3-2-4-6-11/h2-6,8-9,12,15,23H,7,10H2,1H3,(H,25,26)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14892248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).