(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H21FN2O4 — CID 95658196

IUPAC(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c1-2-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyZCOWHCDQTQUBSZ-CQSZACIVSA-N
MW336.36 g/mol
LogP1.56
Rot. Bonds3

About (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658196) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658196
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c1-2-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyZCOWHCDQTQUBSZ-CQSZACIVSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-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

(3S)-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658043
4-(3-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360256
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360373
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658098
(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658262
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360357
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416
(3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658644
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144489

Frequently Asked Questions

What is the IUPAC name of (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658196) is (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccc(F)c1.
What is the InChIKey of (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZCOWHCDQTQUBSZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-2-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)12-4-3-5-13(18)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).