ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

C30H43N3O7 — CID 98420989

IUPACethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)CC(C)(C)C)CC3)N2C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H43N3O7/c1-6-39-28(37)22-11-15-32(16-12-22)27(36)24-20-40-30(13-17-31(18-14-30)25(34)19-29(2,3)4)33(24)26(35)21-7-9-23(38-5)10-8-21/h7-10,22,24H,6,11-20H2,1-5H3/t24-/m0/s1
InChIKeyBUIZTEHTKSXTNE-DEOSSOPVSA-N
MW557.69 g/mol
LogP3.09
Rot. Bonds6

About ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 98420989) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
PubChem CID98420989
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Nameethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)CC(C)(C)C)CC3)N2C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H43N3O7/c1-6-39-28(37)22-11-15-32(16-12-22)27(36)24-20-40-30(13-17-31(18-14-30)25(34)19-29(2,3)4)33(24)26(35)21-7-9-23(38-5)10-8-21/h7-10,22,24H,6,11-20H2,1-5H3/t24-/m0/s1
InChIKeyBUIZTEHTKSXTNE-DEOSSOPVSA-N
XLogP3.09
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate 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

ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956138
ethyl 1-[4-(3-methoxybenzoyl)-8-propanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956179
ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 98421041
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 71955942
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163
(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137031
(3R)-8-(3,3-dimethylbutanoyl)-N-(furan-2-ylmethyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144322
3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 71955196
(3R)-N-[(2R)-butan-2-yl]-8-(cyclobutanecarbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144435
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42820912
(3R)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138648

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (CID 98420989) is ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)CC(C)(C)C)CC3)N2C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is BUIZTEHTKSXTNE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-6-39-28(37)22-11-15-32(16-12-22)27(36)24-20-40-30(13-17-31(18-14-30)25(34)19-29(2,3)4)33(24)26(35)21-7-9-23(38-5)10-8-21/h7-10,22,24H,6,11-20H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 98420989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).