(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C21H29NO5 — CID 95658435

IUPAC(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H29NO5/c1-20(2,3)15-9-11-21(12-10-15)22(17(13-27-21)19(24)25)18(23)14-5-7-16(26-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,24,25)/t15?,17-,21?/m0/s1
InChIKeyAUWXPVCLTREYIS-LBKMDBTOSA-N
MW375.47 g/mol
LogP3.55
Rot. Bonds3

About (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658435) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658435
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H29NO5/c1-20(2,3)15-9-11-21(12-10-15)22(17(13-27-21)19(24)25)18(23)14-5-7-16(26-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,24,25)/t15?,17-,21?/m0/s1
InChIKeyAUWXPVCLTREYIS-LBKMDBTOSA-N
XLogP3.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360524
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658450
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
(3R)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658569
(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658568
8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360535
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658520
(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658062
(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658061
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163

Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95658435) is (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is COc1ccc(C(=O)N2[C@H](C(=O)O)COC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is AUWXPVCLTREYIS-LBKMDBTOSA-N. The full InChI is InChI=1S/C21H29NO5/c1-20(2,3)15-9-11-21(12-10-15)22(17(13-27-21)19(24)25)18(23)14-5-7-16(26-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,24,25)/t15?,17-,21?/m0/s1.
What are the key properties of (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).