methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate

C13H14F2N2O4 — CID 115538389

IUPACmethyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H14F2N2O4/c1-21-13(18)8-3-2-4-16(7-8)11-6-9(14)5-10(15)12(11)17(19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyUAKIIUQUWXBJOI-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.26
Rot. Bonds3

About methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate

methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate (PubChem CID 115538389) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
PubChem CID115538389
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Namemethyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H14F2N2O4/c1-21-13(18)8-3-2-4-16(7-8)11-6-9(14)5-10(15)12(11)17(19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyUAKIIUQUWXBJOI-UHFFFAOYSA-N
XLogP2.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.26
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-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509750
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509749
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 102771809
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-4-yl]ethanamine
CID 115509733
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate (CID 115538389) is methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate?
The InChIKey is UAKIIUQUWXBJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-21-13(18)8-3-2-4-16(7-8)11-6-9(14)5-10(15)12(11)17(19)20/h5-6,8H,2-4,7H2,1H3.
What are the key properties of methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate?
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 115538389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).