tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate

C15H30N2O2 — CID 84712742

IUPACtert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate
SMILESCNC(C)(C)C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O2/c1-14(2,3)19-13(18)17-10-7-8-12(9-11-17)15(4,5)16-6/h12,16H,7-11H2,1-6H3
InChIKeyMRSLFOOOGBCEJZ-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate

tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate (PubChem CID 84712742) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate
PubChem CID84712742
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Nametert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate
SMILESCNC(C)(C)C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O2/c1-14(2,3)19-13(18)17-10-7-8-12(9-11-17)15(4,5)16-6/h12,16H,7-11H2,1-6H3
InChIKeyMRSLFOOOGBCEJZ-UHFFFAOYSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-methyl-1,5-diazocane-1-carboxylate
CID 82391173
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
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-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
CID 95041598
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate (CID 84712742) is tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate is CNC(C)(C)C1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate?
The InChIKey is MRSLFOOOGBCEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-14(2,3)19-13(18)17-10-7-8-12(9-11-17)15(4,5)16-6/h12,16H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate?
tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate has a molecular weight of 270.42 g/mol, XLogP of 3.02, 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-(methylamino)propan-2-yl]azepane-1-carboxylate is sourced from PubChem (CID 84712742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).