2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C17H22FNO4 — CID 139598964

IUPAC2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C3(CCOCC3)C2)ccc1F
InChIInChI=1S/C17H22FNO4/c1-22-15-8-12(2-3-14(15)18)9-19-10-13(16(20)21)17(11-19)4-6-23-7-5-17/h2-3,8,13H,4-7,9-11H2,1H3,(H,20,21)
InChIKeyYGAZZLSHTDPWDO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.15
Rot. Bonds4

About 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139598964) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139598964
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)C3(CCOCC3)C2)ccc1F
InChIInChI=1S/C17H22FNO4/c1-22-15-8-12(2-3-14(15)18)9-19-10-13(16(20)21)17(11-19)4-6-23-7-5-17/h2-3,8,13H,4-7,9-11H2,1H3,(H,20,21)
InChIKeyYGAZZLSHTDPWDO-UHFFFAOYSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
CID 71432598
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
2-(3-fluoro-4-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809547
[(4S)-2-[(4-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 97451928
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651785
(3aS,6aS)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133114381
(4S)-2-[(4-fluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 51440317
2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598729

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139598964) is 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is COc1cc(CN2CC(C(=O)O)C3(CCOCC3)C2)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is YGAZZLSHTDPWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-22-15-8-12(2-3-14(15)18)9-19-10-13(16(20)21)17(11-19)4-6-23-7-5-17/h2-3,8,13H,4-7,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139598964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).