ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate

C14H17FN2O4 — CID 115539392

IUPACethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-2-21-14(18)12-7-3-4-9-16(12)11-8-5-6-10(15)13(11)17(19)20/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyIVBRPTXJWUZJOX-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate

ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate (PubChem CID 115539392) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
PubChem CID115539392
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nameethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-2-21-14(18)12-7-3-4-9-16(12)11-8-5-6-10(15)13(11)17(19)20/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyIVBRPTXJWUZJOX-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-(3-fluoro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 62663626
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
ethyl 1-(6-amino-2-pyridinyl)piperidine-2-carboxylate
CID 80647768
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate
CID 52509437

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate (CID 115539392) is ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate?
The InChIKey is IVBRPTXJWUZJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-2-21-14(18)12-7-3-4-9-16(12)11-8-5-6-10(15)13(11)17(19)20/h5-6,8,12H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate?
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115539392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).