(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate

C12H12N2O4 — CID 118520016

IUPAC(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c2c(C3CC3)noc2n1
InChIInChI=1S/C12H12N2O4/c1-2-7-5-8(17-12(15)16)9-10(6-3-4-6)14-18-11(9)13-7/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyPMFBIHKIGVWZTJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.72
Rot. Bonds3

About (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate

(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate (PubChem CID 118520016) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate
PubChem CID118520016
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c2c(C3CC3)noc2n1
InChIInChI=1S/C12H12N2O4/c1-2-7-5-8(17-12(15)16)9-10(6-3-4-6)14-18-11(9)13-7/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyPMFBIHKIGVWZTJ-UHFFFAOYSA-N
XLogP2.72
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methylisoxazolo[5,4-b]pyridin-3-yl 4-methylpiperidine-1-carboxylate
CID 69153636
4-(4-Methoxy-phenyl)-3-methylisoxazolo[5,4-b]pyridine-6-carboxylic acid
CID 60149860
3-Cyclopropyl-4-(difluoromethyl)-6-(4-methoxyphenyl)[1,2]oxazolo[5,4-b]pyridine
CID 29091526
3-Cyclopropyl-6-(4-methoxyphenyl)-4-(trifluoromethyl)isoxazolo[5,4-B]pyridine
CID 29091533
3-[3-Cyclopropyl-4-(trifluoromethyl)isoxazolo[5,4-B]pyridin-6-YL]phenyl methyl ether
CID 29091542
3-Cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-(trifluoromethyl)[1,2]oxazolo[5,4-b]pyridine
CID 29091545
3-Cyclopropyl-4-(difluoromethyl)-6-(2-methoxyphenyl)[1,2]oxazolo[5,4-b]pyridine
CID 29091552
3-Cyclopropyl-6-(2-methoxyphenyl)-4-(trifluoromethyl)[1,2]oxazolo[5,4-b]pyridine
CID 44823854
3-[3-Cyclopropyl-4-(difluoromethyl)isoxazolo[5,4-B]pyridin-6-YL]phenyl methyl ether
CID 44823856
[6-Cyclopropyl-3-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl] methyl carbonate
CID 118519992
[6-Cyclopropyl-3-(2-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl] methyl carbonate
CID 118519995
[3-(4-Fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl] hydrogen carbonate
CID 118519996

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate?
The IUPAC name of (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate (CID 118520016) is (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate.
What is the SMILES notation for (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate?
The canonical SMILES for (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate is CCc1cc(OC(=O)O)c2c(C3CC3)noc2n1.
What is the InChIKey of (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate?
The InChIKey is PMFBIHKIGVWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-7-5-8(17-12(15)16)9-10(6-3-4-6)14-18-11(9)13-7/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate?
(3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate has a molecular weight of 248.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-6-ethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl) hydrogen carbonate is sourced from PubChem (CID 118520016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).