(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C22H31NO5 — CID 95658568

IUPAC(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccccc1C(=O)N1[C@H](C(=O)O)COC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C22H31NO5/c1-5-27-18-9-7-6-8-16(18)19(24)23-17(20(25)26)14-28-22(23)12-10-15(11-13-22)21(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3,(H,25,26)/t15?,17-,22?/m0/s1
InChIKeyFAHFHMBZYKURDA-YSJWXEPDSA-N
MW389.49 g/mol
LogP3.94
Rot. Bonds4

About (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658568) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658568
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccccc1C(=O)N1[C@H](C(=O)O)COC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C22H31NO5/c1-5-27-18-9-7-6-8-16(18)19(24)23-17(20(25)26)14-28-22(23)12-10-15(11-13-22)21(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3,(H,25,26)/t15?,17-,22?/m0/s1
InChIKeyFAHFHMBZYKURDA-YSJWXEPDSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658569
4-(2-ethoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360381
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360524
(3R)-4-(2-methoxybenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658374
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360522
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360535
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658401

Frequently Asked Questions

What is the IUPAC name of (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95658568) is (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CCOc1ccccc1C(=O)N1[C@H](C(=O)O)COC12CCC(C(C)(C)C)CC2.
What is the InChIKey of (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FAHFHMBZYKURDA-YSJWXEPDSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-27-18-9-7-6-8-16(18)19(24)23-17(20(25)26)14-28-22(23)12-10-15(11-13-22)21(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3,(H,25,26)/t15?,17-,22?/m0/s1.
What are the key properties of (3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 389.49 g/mol, XLogP of 3.94, 4 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-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).