ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate

C15H17FN2O3 — CID 169354870

IUPACethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2N=C=O)CC1
InChIInChI=1S/C15H17FN2O3/c1-2-21-15(20)11-6-8-18(9-7-11)13-5-3-4-12(16)14(13)17-10-19/h3-5,11H,2,6-9H2,1H3
InChIKeyUTNJZHDGKXQQFY-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.57
Rot. Bonds4

About ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate

ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate (PubChem CID 169354870) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
PubChem CID169354870
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2N=C=O)CC1
InChIInChI=1S/C15H17FN2O3/c1-2-21-15(20)11-6-8-18(9-7-11)13-5-3-4-12(16)14(13)17-10-19/h3-5,11H,2,6-9H2,1H3
InChIKeyUTNJZHDGKXQQFY-UHFFFAOYSA-N
XLogP2.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
CID 169363557
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-(3-ethyl-4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143566802
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
CID 169377076
ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
CID 7211751
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate (CID 169354870) is ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(F)c2N=C=O)CC1.
What is the InChIKey of ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate?
The InChIKey is UTNJZHDGKXQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-2-21-15(20)11-6-8-18(9-7-11)13-5-3-4-12(16)14(13)17-10-19/h3-5,11H,2,6-9H2,1H3.
What are the key properties of ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate?
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.57, 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-isocyanatophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 169354870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).