tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate

C17H31NO3 — CID 46218589

IUPACtert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate
SMILESCC[C@H]1CCC[C@@H](C)C(=O)N(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C17H31NO3/c1-6-14-10-7-9-13(2)15(19)18(12-8-11-14)16(20)21-17(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14+/m1/s1
InChIKeyBJCHIQQBNLHJBU-KGLIPLIRSA-N
MW297.44 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate

tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate (PubChem CID 46218589) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate
PubChem CID46218589
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate
SMILESCC[C@H]1CCC[C@@H](C)C(=O)N(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C17H31NO3/c1-6-14-10-7-9-13(2)15(19)18(12-8-11-14)16(20)21-17(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14+/m1/s1
InChIKeyBJCHIQQBNLHJBU-KGLIPLIRSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate?
The IUPAC name of tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate (CID 46218589) is tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate is CC[C@H]1CCC[C@@H](C)C(=O)N(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate?
The InChIKey is BJCHIQQBNLHJBU-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H31NO3/c1-6-14-10-7-9-13(2)15(19)18(12-8-11-14)16(20)21-17(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate?
tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,7S)-7-ethyl-3-methyl-2-oxoazecane-1-carboxylate is sourced from PubChem (CID 46218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).