tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate

C19H36N2O2 — CID 103982358

IUPACtert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
SMILESCC1CCCCCC1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H36N2O2/c1-15-9-6-5-7-11-17(15)20-16-10-8-13-21(14-12-16)18(22)23-19(2,3)4/h15-17,20H,5-14H2,1-4H3
InChIKeyOUFIOAMIIFYWOI-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate

tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate (PubChem CID 103982358) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
PubChem CID103982358
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Nametert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
SMILESCC1CCCCCC1NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H36N2O2/c1-15-9-6-5-7-11-17(15)20-16-10-8-13-21(14-12-16)18(22)23-19(2,3)4/h15-17,20H,5-14H2,1-4H3
InChIKeyOUFIOAMIIFYWOI-UHFFFAOYSA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate
CID 124830361
tert-butyl 4-[[(2-methylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103730078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate (CID 103982358) is tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate is CC1CCCCCC1NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate?
The InChIKey is OUFIOAMIIFYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-15-9-6-5-7-11-17(15)20-16-10-8-13-21(14-12-16)18(22)23-19(2,3)4/h15-17,20H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate has a molecular weight of 324.51 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).