methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate

C12H14N2O5 — CID 20651268

IUPACmethyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-19-12(16)11-6-8(15)7-13(11)9-4-2-3-5-10(9)14(17)18/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNAOUUSZSMPMKDP-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.71
Rot. Bonds3

About methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 20651268) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID20651268
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-19-12(16)11-6-8(15)7-13(11)9-4-2-3-5-10(9)14(17)18/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNAOUUSZSMPMKDP-UHFFFAOYSA-N
XLogP0.71
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate (CID 20651268) is methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is NAOUUSZSMPMKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-19-12(16)11-6-8(15)7-13(11)9-4-2-3-5-10(9)14(17)18/h2-5,8,11,15H,6-7H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 20651268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).