ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C13H17F3N2O4 — CID 166260454

IUPACethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(NC2CC(OCC)C2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-3-20-8-5-7(6-8)17-12-18-10(13(14,15)16)9(22-12)11(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPZPRRMMPBCINFT-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 166260454) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID166260454
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Nameethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(NC2CC(OCC)C2)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-3-20-8-5-7(6-8)17-12-18-10(13(14,15)16)9(22-12)11(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPZPRRMMPBCINFT-UHFFFAOYSA-N
XLogP2.85
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 166260454) is ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(NC2CC(OCC)C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is PZPRRMMPBCINFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-3-20-8-5-7(6-8)17-12-18-10(13(14,15)16)9(22-12)11(19)21-4-2/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethoxycyclobutyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 166260454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).