methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate

C11H10F2N2O4 — CID 153475997

IUPACmethyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O4/c1-19-11(16)8-2-3-14(8)9-4-7(13)10(15(17)18)5-6(9)12/h4-5,8H,2-3H2,1H3/t8-/m0/s1
InChIKeyKJSDVLKSANBZOE-QMMMGPOBSA-N
MW272.21 g/mol
LogP1.62
Rot. Bonds3

About methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate

methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate (PubChem CID 153475997) has the molecular formula C11H10F2N2O4 and a molecular weight of 272.21 g/mol. Its IUPAC name is methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
PubChem CID153475997
Molecular FormulaC11H10F2N2O4
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Namemethyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O4/c1-19-11(16)8-2-3-14(8)9-4-7(13)10(15(17)18)5-6(9)12/h4-5,8H,2-3H2,1H3/t8-/m0/s1
InChIKeyKJSDVLKSANBZOE-QMMMGPOBSA-N
XLogP1.62
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.62
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

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
CID 104775116
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate (CID 153475997) is methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate is COC(=O)[C@@H]1CCN1c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate?
The InChIKey is KJSDVLKSANBZOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F2N2O4/c1-19-11(16)8-2-3-14(8)9-4-7(13)10(15(17)18)5-6(9)12/h4-5,8H,2-3H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate?
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate has a molecular weight of 272.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 153475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).