(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

C22H24ClN3O3 — CID 166945918

IUPAC(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CC[C@@]2(C=C(N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C22H24ClN3O3/c1-13-17(25-19(29-13)14-4-6-15(23)7-5-14)20(28)26-9-8-22(12-26)10-16(24)18(27)21(2,3)11-22/h4-7,10H,8-9,11-12,24H2,1-3H3/t22-/m0/s1
InChIKeyGLKSTUDJZNSDMB-QFIPXVFZSA-N
MW413.91 g/mol
LogP3.98
Rot. Bonds2

About (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (PubChem CID 166945918) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
PubChem CID166945918
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CC[C@@]2(C=C(N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C22H24ClN3O3/c1-13-17(25-19(29-13)14-4-6-15(23)7-5-14)20(28)26-9-8-22(12-26)10-16(24)18(27)21(2,3)11-22/h4-7,10H,8-9,11-12,24H2,1-3H3/t22-/m0/s1
InChIKeyGLKSTUDJZNSDMB-QFIPXVFZSA-N
XLogP3.98
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The IUPAC name of (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (CID 166945918) is (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CC[C@@]2(C=C(N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The InChIKey is GLKSTUDJZNSDMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-13-17(25-19(29-13)14-4-6-15(23)7-5-14)20(28)26-9-8-22(12-26)10-16(24)18(27)21(2,3)11-22/h4-7,10H,8-9,11-12,24H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one has a molecular weight of 413.91 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 166945918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).