(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C22H23NO4 — CID 95657753

IUPAC(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c24-20(18-11-9-17(10-12-18)16-7-3-1-4-8-16)23-19(21(25)26)15-27-22(23)13-5-2-6-14-22/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,25,26)/t19-/m0/s1
InChIKeyKIWYWGHCFZMGTJ-IBGZPJMESA-N
MW365.43 g/mol
LogP3.94
Rot. Bonds3

About (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657753) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657753
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c24-20(18-11-9-17(10-12-18)16-7-3-1-4-8-16)23-19(21(25)26)15-27-22(23)13-5-2-6-14-22/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,25,26)/t19-/m0/s1
InChIKeyKIWYWGHCFZMGTJ-IBGZPJMESA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657713
4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 24715382
4-(3-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360256
(3S)-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657787
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
[(3R)-3-methyl-1-oxa-4-azaspiro[4.6]undecan-4-yl]-phenylmethanone
CID 101140234
(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657768
(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657771
phenyl-[(3S)-3-phenyl-1-oxa-4-azaspiro[4.4]nonan-4-yl]methanone
CID 10614697
(3R)-8-methyl-4-(naphthalene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658048
4-(4-fluorobenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140475

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657753) is (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KIWYWGHCFZMGTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO4/c24-20(18-11-9-17(10-12-18)16-7-3-1-4-8-16)23-19(21(25)26)15-27-22(23)13-5-2-6-14-22/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).