ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

C22H25FN2O4 — CID 110234225

IUPACethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C22H25FN2O4/c1-2-28-21(27)22(10-5-11-25(14-22)20(26)15-8-9-15)13-16-12-19(24-29-16)17-6-3-4-7-18(17)23/h3-4,6-7,12,15H,2,5,8-11,13-14H2,1H3
InChIKeyQLFYGRDNUAWIFG-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.61
Rot. Bonds6

About ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 110234225) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID110234225
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C22H25FN2O4/c1-2-28-21(27)22(10-5-11-25(14-22)20(26)15-8-9-15)13-16-12-19(24-29-16)17-6-3-4-7-18(17)23/h3-4,6-7,12,15H,2,5,8-11,13-14H2,1H3
InChIKeyQLFYGRDNUAWIFG-UHFFFAOYSA-N
XLogP3.61
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242675
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777
ethyl (3R)-1-(cyclopentanecarbonyl)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853755
ethyl 3-[[3-(2-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242680
ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate
CID 95853664
ethyl (3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylate
CID 92592791
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592803
(3S)-1-(cyclopropanecarbonyl)-N-ethyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 95855480
ethyl (3S)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592807
ethyl 4-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 92592926
ethyl 3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234228
1-(cyclobutanecarbonyl)-N-ethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 46974085

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (CID 110234225) is ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CCCN(C(=O)C2CC2)C1.
What is the InChIKey of ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is QLFYGRDNUAWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-2-28-21(27)22(10-5-11-25(14-22)20(26)15-8-9-15)13-16-12-19(24-29-16)17-6-3-4-7-18(17)23/h3-4,6-7,12,15H,2,5,8-11,13-14H2,1H3.
What are the key properties of ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110234225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).