ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate

C17H27NO5 — CID 118511087

IUPACethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2C[C@@H](OC)C[C@@H](C(C)(C)C)O2)c1C
InChIInChI=1S/C17H27NO5/c1-7-21-16(19)14-10(2)15(23-18-14)12-8-11(20-6)9-13(22-12)17(3,4)5/h11-13H,7-9H2,1-6H3/t11-,12+,13+/m1/s1
InChIKeyKCXHYWQBCDKIPI-AGIUHOORSA-N
MW325.41 g/mol
LogP3.44
Rot. Bonds4

About ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate

ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate (PubChem CID 118511087) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
PubChem CID118511087
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2C[C@@H](OC)C[C@@H](C(C)(C)C)O2)c1C
InChIInChI=1S/C17H27NO5/c1-7-21-16(19)14-10(2)15(23-18-14)12-8-11(20-6)9-13(22-12)17(3,4)5/h11-13H,7-9H2,1-6H3/t11-,12+,13+/m1/s1
InChIKeyKCXHYWQBCDKIPI-AGIUHOORSA-N
XLogP3.44
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate (CID 118511087) is ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc([C@@H]2C[C@@H](OC)C[C@@H](C(C)(C)C)O2)c1C.
What is the InChIKey of ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is KCXHYWQBCDKIPI-AGIUHOORSA-N. The full InChI is InChI=1S/C17H27NO5/c1-7-21-16(19)14-10(2)15(23-18-14)12-8-11(20-6)9-13(22-12)17(3,4)5/h11-13H,7-9H2,1-6H3/t11-,12+,13+/m1/s1.
What are the key properties of ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate?
ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,4S,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-4-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 118511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).