3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid

C15H16F2N2O4 — CID 66901834

IUPAC3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C15H16F2N2O4/c16-11-2-1-10(7-12(11)17)8-19-9-15(23-14(19)22)3-5-18(6-4-15)13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21)
InChIKeyRMQIGDJSJGQRFW-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.43
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid

3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 66901834) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
PubChem CID66901834
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C15H16F2N2O4/c16-11-2-1-10(7-12(11)17)8-19-9-15(23-14(19)22)3-5-18(6-4-15)13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21)
InChIKeyRMQIGDJSJGQRFW-UHFFFAOYSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 66901834) is 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is RMQIGDJSJGQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c16-11-2-1-10(7-12(11)17)8-19-9-15(23-14(19)22)3-5-18(6-4-15)13(20)21/h1-2,7H,3-6,8-9H2,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid?
3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 66901834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).