(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C18H22ClNO4 — CID 95657958

IUPAC(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO4/c1-12-6-8-18(9-7-12)20(15(11-24-18)17(22)23)16(21)10-13-2-4-14(19)5-3-13/h2-5,12,15H,6-11H2,1H3,(H,22,23)/t12?,15-,18?/m0/s1
InChIKeyPCCJQFDNHZMZIC-KVIBHRHWSA-N
MW351.83 g/mol
LogP3.10
Rot. Bonds3

About (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657958) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657958
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO4/c1-12-6-8-18(9-7-12)20(15(11-24-18)17(22)23)16(21)10-13-2-4-14(19)5-3-13/h2-5,12,15H,6-11H2,1H3,(H,22,23)/t12?,15-,18?/m0/s1
InChIKeyPCCJQFDNHZMZIC-KVIBHRHWSA-N
XLogP3.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657958) is (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PCCJQFDNHZMZIC-KVIBHRHWSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-12-6-8-18(9-7-12)20(15(11-24-18)17(22)23)16(21)10-13-2-4-14(19)5-3-13/h2-5,12,15H,6-11H2,1H3,(H,22,23)/t12?,15-,18?/m0/s1.
What are the key properties of (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 351.83 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).