ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

C19H19FN4O3 — CID 92653256

IUPACethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C19H19FN4O3/c1-2-26-19(25)13-4-3-9-24(10-13)17-15-16(12-5-7-14(20)8-6-12)23-27-18(15)22-11-21-17/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyLAIUTTUGKCRKIA-ZDUSSCGKSA-N
MW370.38 g/mol
LogP3.20
Rot. Bonds4

About ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 92653256) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID92653256
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Nameethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C19H19FN4O3/c1-2-26-19(25)13-4-3-9-24(10-13)17-15-16(12-5-7-14(20)8-6-12)23-27-18(15)22-11-21-17/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyLAIUTTUGKCRKIA-ZDUSSCGKSA-N
XLogP3.20
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692376
N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
ethyl 1-[1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 46364284
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 129424210
(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692361
(3R)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 92692388
N-(2,4-difluorophenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924789
[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92692358
methyl 2-[[(3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 92692370
3,4-dihydro-1H-isoquinolin-2-yl-[1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]methanone
CID 20924835
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 20922540
N-(2,5-dimethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924807

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (CID 92653256) is ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1.
What is the InChIKey of ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is LAIUTTUGKCRKIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-2-26-19(25)13-4-3-9-24(10-13)17-15-16(12-5-7-14(20)8-6-12)23-27-18(15)22-11-21-17/h5-8,11,13H,2-4,9-10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 92653256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).