tert-butyl (2E)-2-butylideneazepane-1-carboxylate

C15H27NO2 — CID 122392019

IUPACtert-butyl (2E)-2-butylideneazepane-1-carboxylate
SMILESCCC/C=C1\CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-5-6-10-13-11-8-7-9-12-16(13)14(17)18-15(2,3)4/h10H,5-9,11-12H2,1-4H3/b13-10+
InChIKeyFYTZKRNJCCHAGV-JLHYYAGUSA-N
MW253.39 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl (2E)-2-butylideneazepane-1-carboxylate

tert-butyl (2E)-2-butylideneazepane-1-carboxylate (PubChem CID 122392019) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl (2E)-2-butylideneazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-butylideneazepane-1-carboxylate
PubChem CID122392019
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl (2E)-2-butylideneazepane-1-carboxylate
SMILESCCC/C=C1\CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-5-6-10-13-11-8-7-9-12-16(13)14(17)18-15(2,3)4/h10H,5-9,11-12H2,1-4H3/b13-10+
InChIKeyFYTZKRNJCCHAGV-JLHYYAGUSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
1-(tert-Butoxycarbonyl)-6-methyl-2-n-undecyl-1,2,3,4-tetrahydropyridine
CID 14892358
tert-butyl (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
Tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 25171131
tert-butyl (2E)-2-butylidenepiperidine-1-carboxylate
CID 122392020
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
CID 134966751
tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10489287
1-(tert-Butoxycarbonyl)-6-methyl-2-n-pentyl-1,2,3,4-tetrahydropyridine
CID 22620209
tert-butyl (4E)-4-ethylideneazepane-1-carboxylate
CID 57602819
tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 58667999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-butylideneazepane-1-carboxylate?
The IUPAC name of tert-butyl (2E)-2-butylideneazepane-1-carboxylate (CID 122392019) is tert-butyl (2E)-2-butylideneazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-butylideneazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-butylideneazepane-1-carboxylate is CCC/C=C1\CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-butylideneazepane-1-carboxylate?
The InChIKey is FYTZKRNJCCHAGV-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-6-10-13-11-8-7-9-12-16(13)14(17)18-15(2,3)4/h10H,5-9,11-12H2,1-4H3/b13-10+.
What are the key properties of tert-butyl (2E)-2-butylideneazepane-1-carboxylate?
tert-butyl (2E)-2-butylideneazepane-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-butylideneazepane-1-carboxylate is sourced from PubChem (CID 122392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).