(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H24N2O4 — CID 95719734

IUPAC(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H24N2O4/c25-20(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)24-15-22(9-11-23-12-10-22)14-19(24)21(26)27/h1-8,13,19,23H,9-12,14-15H2,(H,26,27)/t19-/m0/s1
InChIKeyRUNYMHHRPJJONT-IBGZPJMESA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds4

About (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95719734) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95719734
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H24N2O4/c25-20(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)24-15-22(9-11-23-12-10-22)14-19(24)21(26)27/h1-8,13,19,23H,9-12,14-15H2,(H,26,27)/t19-/m0/s1
InChIKeyRUNYMHHRPJJONT-IBGZPJMESA-N
XLogP3.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95719734) is (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RUNYMHHRPJJONT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4/c25-20(16-5-4-8-18(13-16)28-17-6-2-1-3-7-17)24-15-22(9-11-23-12-10-22)14-19(24)21(26)27/h1-8,13,19,23H,9-12,14-15H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-phenoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95719734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).