methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate

C12H14N2O4 — CID 11482085

IUPACmethyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)10-6-7-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyVBEMZVBBILZFNE-GHMZBOCLSA-N
MW250.25 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate

methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 11482085) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID11482085
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)10-6-7-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyVBEMZVBBILZFNE-GHMZBOCLSA-N
XLogP1.42
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 ≤ 51.42
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

2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl 2-(4-hydroxyphenyl)piperidine-3-carboxylate
CID 105496106
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
CID 138108991
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
CID 91349556
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
(1S,4aS,8aR)-1-(4-nitrophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7431201
4-methyl-N-(4-nitrophenyl)piperidine-2-carboxamide
CID 114422736

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate (CID 11482085) is methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is VBEMZVBBILZFNE-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(15)10-6-7-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate?
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 11482085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).