tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate

C15H27NO2 — CID 25171131

IUPACtert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)CC1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-12(2)11-13-9-7-6-8-10-16(13)14(17)18-15(3,4)5/h9,12H,6-8,10-11H2,1-5H3
InChIKeyAPHJVVHEFQCCDS-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 25171131) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID25171131
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)CC1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-12(2)11-13-9-7-6-8-10-16(13)14(17)18-15(3,4)5/h9,12H,6-8,10-11H2,1-5H3
InChIKeyAPHJVVHEFQCCDS-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
N-boc2-azanorbornene
CID 140220968
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 (6Z)-1-azacycloundec-6-ene-1-carboxylate
CID 101724569
tert-butyl (2E)-2-butylideneazepane-1-carboxylate
CID 122392019
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
tert-butyl (2E)-2-prop-2-enylidenepiperidine-1-carboxylate
CID 11276123
tert-butyl (2E)-2-[(E)-4-methylpent-2-enylidene]piperidine-1-carboxylate
CID 21590421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 25171131) is tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)CC1=CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is APHJVVHEFQCCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(2)11-13-9-7-6-8-10-16(13)14(17)18-15(3,4)5/h9,12H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 25171131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).