ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate

C16H27NO3 — CID 95987946

IUPACethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H]2CCCCCCCCCC[C@H]12
InChIInChI=1S/C16H27NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)20-17-15/h13-14H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyAJLLPTHQLJUPQB-KBPBESRZSA-N
MW281.40 g/mol
LogP3.84
Rot. Bonds2

About ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate

ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate (PubChem CID 95987946) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate
PubChem CID95987946
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H]2CCCCCCCCCC[C@H]12
InChIInChI=1S/C16H27NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)20-17-15/h13-14H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyAJLLPTHQLJUPQB-KBPBESRZSA-N
XLogP3.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate (CID 95987946) is ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NO[C@H]2CCCCCCCCCC[C@H]12.
What is the InChIKey of ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate?
The InChIKey is AJLLPTHQLJUPQB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-19-16(18)15-13-11-9-7-5-3-4-6-8-10-12-14(13)20-17-15/h13-14H,2-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate?
ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,13aS)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 95987946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).