tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate

C17H33N3O2 — CID 70920720

IUPACtert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
SMILESCN1CCCN(C2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20/h14-15H,5-13H2,1-4H3,(H,18,21)/t14-,15?/m0/s1
InChIKeyOHIPMISJAJPYQF-MLCCFXAWSA-N
MW311.47 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate (PubChem CID 70920720) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
PubChem CID70920720
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
SMILESCN1CCCN(C2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20/h14-15H,5-13H2,1-4H3,(H,18,21)/t14-,15?/m0/s1
InChIKeyOHIPMISJAJPYQF-MLCCFXAWSA-N
XLogP2.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane
CID 158885548
tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
CID 58235997
tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
CID 159616114
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
CID 129306101
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
CID 91363143
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362
tert-butyl N-[2-[(1-methylpiperidin-4-yl)amino]cyclopentyl]carbamate
CID 86794453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate (CID 70920720) is tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate is CN1CCCN(C2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate?
The InChIKey is OHIPMISJAJPYQF-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20/h14-15H,5-13H2,1-4H3,(H,18,21)/t14-,15?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 70920720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).