4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid

C15H18FNO3 — CID 63068151

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C15H18FNO3/c16-12-8-10(15(18)19)4-5-11(12)9-17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2,(H,18,19)
InChIKeySGSOAWXQLXSLSA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.28
Rot. Bonds3

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid (PubChem CID 63068151) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
PubChem CID63068151
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C15H18FNO3/c16-12-8-10(15(18)19)4-5-11(12)9-17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2,(H,18,19)
InChIKeySGSOAWXQLXSLSA-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid (CID 63068151) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid is O=C(O)c1ccc(CN2CCOC3CCCC32)c(F)c1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid?
The InChIKey is SGSOAWXQLXSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-12-8-10(15(18)19)4-5-11(12)9-17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 63068151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).