methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate

C13H15FN2O4 — CID 62027656

IUPACmethyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)12-3-2-6-15(12)8-9-7-10(14)4-5-11(9)16(18)19/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyFMBFDQJJQLXMEF-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.87
Rot. Bonds4

About methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62027656) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID62027656
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-20-13(17)12-3-2-6-15(12)8-9-7-10(14)4-5-11(9)16(18)19/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyFMBFDQJJQLXMEF-UHFFFAOYSA-N
XLogP1.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
CID 112581393
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 101000804

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate (CID 62027656) is methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is FMBFDQJJQLXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-13(17)12-3-2-6-15(12)8-9-7-10(14)4-5-11(9)16(18)19/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62027656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).