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

C24H23FN2O4 — CID 36768257

IUPACethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)C1
InChIInChI=1S/C24H23FN2O4/c1-2-30-24(29)16-8-7-13-27(15-16)23(28)18-10-4-3-9-17(18)22-26-14-21(31-22)19-11-5-6-12-20(19)25/h3-6,9-12,14,16H,2,7-8,13,15H2,1H3/t16-/m0/s1
InChIKeyKXMOJGQYYDTLME-INIZCTEOSA-N
MW422.46 g/mol
LogP4.56
Rot. Bonds5

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

ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate (PubChem CID 36768257) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate
PubChem CID36768257
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Nameethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)C1
InChIInChI=1S/C24H23FN2O4/c1-2-30-24(29)16-8-7-13-27(15-16)23(28)18-10-4-3-9-17(18)22-26-14-21(31-22)19-11-5-6-12-20(19)25/h3-6,9-12,14,16H,2,7-8,13,15H2,1H3/t16-/m0/s1
InChIKeyKXMOJGQYYDTLME-INIZCTEOSA-N
XLogP4.56
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperazine-1-carboxylate
CID 36759625
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-3-carboxamide
CID 71901280
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride
CID 119636036
(3-ethylpiperidin-1-yl)-[2-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
CID 55654983
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate (CID 36768257) is ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate?
The InChIKey is KXMOJGQYYDTLME-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-2-30-24(29)16-8-7-13-27(15-16)23(28)18-10-4-3-9-17(18)22-26-14-21(31-22)19-11-5-6-12-20(19)25/h3-6,9-12,14,16H,2,7-8,13,15H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 36768257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).