methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate

C14H17FN2O4 — CID 60981571

IUPACmethyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O4/c1-21-14(18)10-4-6-16(7-5-10)9-11-8-12(15)2-3-13(11)17(19)20/h2-3,8,10H,4-7,9H2,1H3
InChIKeyAJMOBYOBHAGSMJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.12
Rot. Bonds4

About methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate

methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate (PubChem CID 60981571) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
PubChem CID60981571
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Namemethyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O4/c1-21-14(18)10-4-6-16(7-5-10)9-11-8-12(15)2-3-13(11)17(19)20/h2-3,8,10H,4-7,9H2,1H3
InChIKeyAJMOBYOBHAGSMJ-UHFFFAOYSA-N
XLogP2.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.12
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-4-carboxylic acid;hydrochloride
CID 119906828
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
methyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383148
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate (CID 60981571) is methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is AJMOBYOBHAGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-21-14(18)10-4-6-16(7-5-10)9-11-8-12(15)2-3-13(11)17(19)20/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 2.12, 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]piperidine-4-carboxylate is sourced from PubChem (CID 60981571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).