2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C14H16N2O7 — CID 57024778

IUPAC2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O7/c1-22-13(18)12-6-11(17)7-15(12)14(19)23-8-9-2-4-10(5-3-9)16(20)21/h2-5,11-12,17H,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyFJTCSTNTZKAGNA-KIYNQFGBSA-N
MW324.29 g/mol
LogP0.84
Rot. Bonds4

About 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 57024778) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID57024778
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O7/c1-22-13(18)12-6-11(17)7-15(12)14(19)23-8-9-2-4-10(5-3-9)16(20)21/h2-5,11-12,17H,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyFJTCSTNTZKAGNA-KIYNQFGBSA-N
XLogP0.84
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
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'}

Analyze 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 86753701
methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
CID 56633635
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 141232803
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 57024778) is 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FJTCSTNTZKAGNA-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-22-13(18)12-6-11(17)7-15(12)14(19)23-8-9-2-4-10(5-3-9)16(20)21/h2-5,11-12,17H,6-8H2,1H3/t11?,12-/m0/s1.
What are the key properties of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 324.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).