tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate

C16H32N2O2 — CID 84813195

IUPACtert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
SMILESCC(C)CC1CCNCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2/c1-12(2)10-13-6-8-17-9-7-14(13)11-18-15(19)20-16(3,4)5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyAFCUOIYNYZSMMZ-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate

tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate (PubChem CID 84813195) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
PubChem CID84813195
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nametert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
SMILESCC(C)CC1CCNCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2/c1-12(2)10-13-6-8-17-9-7-14(13)11-18-15(19)20-16(3,4)5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyAFCUOIYNYZSMMZ-UHFFFAOYSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[2-(2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 84805368
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634256
tert-butyl N-[2-(5-propan-2-ylazepan-4-yl)ethyl]carbamate
CID 84813188
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-[(4-cyclopentylpiperidin-3-yl)methyl]carbamate
CID 84812476
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[4-(piperidin-4-ylmethylamino)butan-2-yl]carbamate
CID 107246993
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-[(2-cycloheptylpyrrolidin-3-yl)methyl]carbamate
CID 84815710
tert-butyl N-[(4-propylpyrrolidin-3-yl)methyl]carbamate
CID 84801698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate (CID 84813195) is tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate is CC(C)CC1CCNCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate?
The InChIKey is AFCUOIYNYZSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-12(2)10-13-6-8-17-9-7-14(13)11-18-15(19)20-16(3,4)5/h12-14,17H,6-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate?
tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate has a molecular weight of 284.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate is sourced from PubChem (CID 84813195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).