methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate

C12H14N2O4 — CID 138376934

IUPACmethyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)11-7-6-10(13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3
InChIKeyYAGWTBFIQKEDMY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.56
Rot. Bonds3

About methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate

methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 138376934) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID138376934
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)11-7-6-10(13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3
InChIKeyYAGWTBFIQKEDMY-UHFFFAOYSA-N
XLogP1.56
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate (CID 138376934) is methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is YAGWTBFIQKEDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(15)11-7-6-10(13-11)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3.
What are the key properties of methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate?
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 138376934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).