ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate

C16H25NO3 — CID 101416853

IUPACethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c1CCCCCCCCCC2
InChIInChI=1S/C16H25NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)17-20-15/h2-12H2,1H3
InChIKeyYDTQRAOFEMDQHA-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.07
Rot. Bonds2

About ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate

ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate (PubChem CID 101416853) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate
PubChem CID101416853
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c1CCCCCCCCCC2
InChIInChI=1S/C16H25NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)17-20-15/h2-12H2,1H3
InChIKeyYDTQRAOFEMDQHA-UHFFFAOYSA-N
XLogP4.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2,1-benzisoxazole-3-carboxylate
CID 15880729
4-Ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid
CID 155480100
Ethyl 3-(3,3-difluorocyclobutyl)-1,2-oxazole-5-carboxylate
CID 177977846
Ethyl 3-but-3-enyl-1,2-oxazole-5-carboxylate
CID 134896000
Diethyl 3-pent-4-enyl-1,2-oxazole-4,5-dicarboxylate
CID 146164025
Diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate
CID 146164029
Diethyl 3-cyclopentyl-1,2-oxazole-4,5-dicarboxylate
CID 146164123
ethyl 4-[(1R)-1-fluoroethyl]-3-methyl-1,2-oxazole-5-carboxylate
CID 102320231
Cyclohexyl 2-(3,5-diethyl-1,2-oxazol-4-yl)acetate
CID 71856991
Methyl 3-nonyl-1,2-oxazole-5-carboxylate
CID 10944947
(3-Butan-2-yl-1,2-oxazol-5-yl)methyl acetate
CID 22168442
Ethyl 3-cyclopentyl-4-nitro-isoxazole-5-carboxylate
CID 23498805

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate (CID 101416853) is ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate is CCOC(=O)c1onc2c1CCCCCCCCCC2.
What is the InChIKey of ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate?
The InChIKey is YDTQRAOFEMDQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)17-20-15/h2-12H2,1H3.
What are the key properties of ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate?
ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 101416853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).