ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

C27H36FN3O6 — CID 71956122

IUPACethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2COC3(CCN(C(=O)C(C)C)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H36FN3O6/c1-4-36-26(35)20-9-13-29(14-10-20)25(34)22-17-37-27(11-15-30(16-12-27)23(32)18(2)3)31(22)24(33)19-5-7-21(28)8-6-19/h5-8,18,20,22H,4,9-17H2,1-3H3
InChIKeyFXMWCJQAMZGHMM-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.44
Rot. Bonds5

About ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 71956122) has the molecular formula C27H36FN3O6 and a molecular weight of 517.60 g/mol. Its IUPAC name is ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
PubChem CID71956122
Molecular FormulaC27H36FN3O6
Molecular Weight517.60 g/mol
Exact Mass517.26
IUPAC Nameethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2COC3(CCN(C(=O)C(C)C)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H36FN3O6/c1-4-36-26(35)20-9-13-29(14-10-20)25(34)22-17-37-27(11-15-30(16-12-27)23(32)18(2)3)31(22)24(33)19-5-7-21(28)8-6-19/h5-8,18,20,22H,4,9-17H2,1-3H3
InChIKeyFXMWCJQAMZGHMM-UHFFFAOYSA-N
XLogP2.44
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 98420989
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-(3-methoxybenzoyl)-8-propanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956179
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
1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 93019050
ethyl (3S)-1-[(3S)-4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
CID 93136569
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
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
N-butan-2-yl-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955960

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (CID 71956122) is ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2COC3(CCN(C(=O)C(C)C)CC3)N2C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is FXMWCJQAMZGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O6/c1-4-36-26(35)20-9-13-29(14-10-20)25(34)22-17-37-27(11-15-30(16-12-27)23(32)18(2)3)31(22)24(33)19-5-7-21(28)8-6-19/h5-8,18,20,22H,4,9-17H2,1-3H3.
What are the key properties of ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 71956122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).