tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate

C16H29NO2 — CID 174101363

IUPACtert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate
SMILESC/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)C1C
InChIInChI=1S/C16H29NO2/c1-8-14-9-10-17(13(4)11(2)12(14)3)15(18)19-16(5,6)7/h8,11-13H,9-10H2,1-7H3/b14-8-/t11?,12?,13-/m0/s1
InChIKeyBXYARUUFOXNTHX-RMFMIZQHSA-N
MW267.41 g/mol
LogP4.23
Rot. Bonds

About tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate

tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate (PubChem CID 174101363) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate
PubChem CID174101363
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate
SMILESC/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)C1C
InChIInChI=1S/C16H29NO2/c1-8-14-9-10-17(13(4)11(2)12(14)3)15(18)19-16(5,6)7/h8,11-13H,9-10H2,1-7H3/b14-8-/t11?,12?,13-/m0/s1
InChIKeyBXYARUUFOXNTHX-RMFMIZQHSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate (CID 174101363) is tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate is C/C=C1/CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)C1C.
What is the InChIKey of tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate?
The InChIKey is BXYARUUFOXNTHX-RMFMIZQHSA-N. The full InChI is InChI=1S/C16H29NO2/c1-8-14-9-10-17(13(4)11(2)12(14)3)15(18)19-16(5,6)7/h8,11-13H,9-10H2,1-7H3/b14-8-/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate?
tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5Z)-5-ethylidene-2,3,4-trimethylazepane-1-carboxylate is sourced from PubChem (CID 174101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).