(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C18H22FNO3 — CID 167416193

IUPAC(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)(C)C1=NOC2(C(=O)OCc3ccccc3F)CCCC12
InChIInChI=1S/C18H22FNO3/c1-17(2,3)15-13-8-6-10-18(13,23-20-15)16(21)22-11-12-7-4-5-9-14(12)19/h4-5,7,9,13H,6,8,10-11H2,1-3H3
InChIKeyFVCKNLTWHYJRRB-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.84
Rot. Bonds3

About (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416193) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416193
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC(C)(C)C1=NOC2(C(=O)OCc3ccccc3F)CCCC12
InChIInChI=1S/C18H22FNO3/c1-17(2,3)15-13-8-6-10-18(13,23-20-15)16(21)22-11-12-7-4-5-9-14(12)19/h4-5,7,9,13H,6,8,10-11H2,1-3H3
InChIKeyFVCKNLTWHYJRRB-UHFFFAOYSA-N
XLogP3.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416193) is (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC(C)(C)C1=NOC2(C(=O)OCc3ccccc3F)CCCC12.
What is the InChIKey of (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is FVCKNLTWHYJRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-17(2,3)15-13-8-6-10-18(13,23-20-15)16(21)22-11-12-7-4-5-9-14(12)19/h4-5,7,9,13H,6,8,10-11H2,1-3H3.
What are the key properties of (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
(2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).