ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate

C24H30F2N2O5 — CID 93136569

IUPACethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H30F2N2O5/c1-2-32-23(31)16-7-6-10-27(14-16)22(30)20-15-33-24(8-4-3-5-9-24)28(20)21(29)17-11-18(25)13-19(26)12-17/h11-13,16,20H,2-10,14-15H2,1H3/t16-,20-/m0/s1
InChIKeyCGCLDMMWWHCYIC-JXFKEZNVSA-N
MW464.51 g/mol
LogP3.27
Rot. Bonds4

About ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate (PubChem CID 93136569) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
PubChem CID93136569
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Nameethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H30F2N2O5/c1-2-32-23(31)16-7-6-10-27(14-16)22(30)20-15-33-24(8-4-3-5-9-24)28(20)21(29)17-11-18(25)13-19(26)12-17/h11-13,16,20H,2-10,14-15H2,1H3/t16-,20-/m0/s1
InChIKeyCGCLDMMWWHCYIC-JXFKEZNVSA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
CID 98420981
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl (3R)-1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)piperidine-3-carboxylate
CID 115538799
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 42779984
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
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-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl 1-[1-(3-fluorophenyl)cyclopentanecarbonyl]piperidine-3-carboxylate
CID 55345276
ethyl 1-(4-acetyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409726

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate (CID 93136569) is ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2cc(F)cc(F)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is CGCLDMMWWHCYIC-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-2-32-23(31)16-7-6-10-27(14-16)22(30)20-15-33-24(8-4-3-5-9-24)28(20)21(29)17-11-18(25)13-19(26)12-17/h11-13,16,20H,2-10,14-15H2,1H3/t16-,20-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93136569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).