(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H27N3O4 — CID 95658262

IUPAC(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O4/c1-4-21-11-9-19(10-12-21)22(16(13-26-19)18(24)25)17(23)14-5-7-15(8-6-14)20(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyVYDIAYPOJSBQOX-INIZCTEOSA-N
MW361.44 g/mol
LogP1.49
Rot. Bonds4

About (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658262) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658262
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O4/c1-4-21-11-9-19(10-12-21)22(16(13-26-19)18(24)25)17(23)14-5-7-15(8-6-14)20(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyVYDIAYPOJSBQOX-INIZCTEOSA-N
XLogP1.49
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[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

(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658706
(3R)-4-(4-chlorobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658295
(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658196
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3S)-8-propyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658375
(3S)-4-(4-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658298
(3S)-8-ethyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658181
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658262) is (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VYDIAYPOJSBQOX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-21-11-9-19(10-12-21)22(16(13-26-19)18(24)25)17(23)14-5-7-15(8-6-14)20(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).