2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C18H19ClN2O3 — CID 178059455

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C18H19ClN2O3/c1-11-15(20-16(24-11)12-2-4-14(19)5-3-12)8-21-9-18(10-21)6-13(7-18)17(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)
InChIKeyWPUYLPZNMMDWEI-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.60
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 178059455) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID178059455
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C18H19ClN2O3/c1-11-15(20-16(24-11)12-2-4-14(19)5-3-12)8-21-9-18(10-21)6-13(7-18)17(22)23/h2-5,13H,6-10H2,1H3,(H,22,23)
InChIKeyWPUYLPZNMMDWEI-UHFFFAOYSA-N
XLogP3.60
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 178059497
[2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
CID 178059489
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 45280650
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92662416
N-butyl-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859816
4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
CID 58540560
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 122175211
N-[2-(azepan-1-yl)ethyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859822
1-[[2-(2,6-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 154702878
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]piperidine-4-carboxamide
CID 92662420
(3S)-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 124772002

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 178059455) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)O)C2)C1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is WPUYLPZNMMDWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-15(20-16(24-11)12-2-4-14(19)5-3-12)8-21-9-18(10-21)6-13(7-18)17(22)23/h2-5,13H,6-10H2,1H3,(H,22,23).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 346.81 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 178059455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).