2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid

C15H16N2O8 — CID 57026767

IUPAC2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESO=C[C@]1(CC(=O)O)C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O8/c18-9-15(6-13(20)21)5-12(19)7-16(15)14(22)25-8-10-1-3-11(4-2-10)17(23)24/h1-4,9,12,19H,5-8H2,(H,20,21)/t12-,15-/m1/s1
InChIKeyIIQFWDUWMNHXKR-IUODEOHRSA-N
MW352.30 g/mol
LogP0.71
Rot. Bonds6

About 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid

2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 57026767) has the molecular formula C15H16N2O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID57026767
Molecular FormulaC15H16N2O8
Molecular Weight352.30 g/mol
Exact Mass352.09
IUPAC Name2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESO=C[C@]1(CC(=O)O)C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O8/c18-9-15(6-13(20)21)5-12(19)7-16(15)14(22)25-8-10-1-3-11(4-2-10)17(23)24/h1-4,9,12,19H,5-8H2,(H,20,21)/t12-,15-/m1/s1
InChIKeyIIQFWDUWMNHXKR-IUODEOHRSA-N
XLogP0.71
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
CID 175213833
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
CID 139463055
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 57026767) is 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid is O=C[C@]1(CC(=O)O)C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is IIQFWDUWMNHXKR-IUODEOHRSA-N. The full InChI is InChI=1S/C15H16N2O8/c18-9-15(6-13(20)21)5-12(19)7-16(15)14(22)25-8-10-1-3-11(4-2-10)17(23)24/h1-4,9,12,19H,5-8H2,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 352.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 57026767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).