(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C15H17ClFNO4 — CID 68606741

IUPAC(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@](O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20)/t15-/m1/s1
InChIKeyQDFJFXXUYWAEDD-OAHLLOKOSA-N
MW329.75 g/mol
LogP2.60
Rot. Bonds1

About (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68606741) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID68606741
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@](O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20)/t15-/m1/s1
InChIKeyQDFJFXXUYWAEDD-OAHLLOKOSA-N
XLogP2.60
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-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

Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402932
4-(4-Chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149817
4-(3-Chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149886
4-(3-Chloro-2-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149904
4-(3-Chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149924
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
CID 58246901
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(2-hydroxyethoxy)methyl)piperidine-1-carboxylate
CID 59382915
(R)-tert-butyl 3-((S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)piperidine-1-carboxylate
CID 59383037
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
(R)-tert-butyl 2-((R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)morpholine-4-carboxylate
CID 59598483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 68606741) is (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@](O)(c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is QDFJFXXUYWAEDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68606741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).