tert-butyl 3-aminoazepine-1-carboxylate

C11H16N2O2 — CID 141121175

IUPACtert-butyl 3-aminoazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC(N)=C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h4-8H,12H2,1-3H3
InChIKeyHROXKBVWLNEZOC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 3-aminoazepine-1-carboxylate

tert-butyl 3-aminoazepine-1-carboxylate (PubChem CID 141121175) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl 3-aminoazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-aminoazepine-1-carboxylate
PubChem CID141121175
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl 3-aminoazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC(N)=C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h4-8H,12H2,1-3H3
InChIKeyHROXKBVWLNEZOC-UHFFFAOYSA-N
XLogP2.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methylidene-2H-azepine-1-carboxylate
CID 174174462
tert-butyl 3H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 69037458
tert-butyl (2S)-5-amino-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 129374369
tert-butyl 5-amino-2-piperidin-4-yl-2H-pyridine-1-carboxylate;hydrochloride
CID 118703286
tert-butyl 2,3-dihydropyrido[4,3-e][1,3]oxazine-7-carboxylate
CID 141362575
tert-butyl pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 141471372
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 4-(N'-cyclopropylcarbamimidoyl)pyrazine-1-carboxylate
CID 150289622
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate
CID 174505578
tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
CID 154636798
tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate
CID 165145227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminoazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-aminoazepine-1-carboxylate (CID 141121175) is tert-butyl 3-aminoazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-aminoazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-aminoazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC=CC(N)=C1.
What is the InChIKey of tert-butyl 3-aminoazepine-1-carboxylate?
The InChIKey is HROXKBVWLNEZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h4-8H,12H2,1-3H3.
What are the key properties of tert-butyl 3-aminoazepine-1-carboxylate?
tert-butyl 3-aminoazepine-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminoazepine-1-carboxylate is sourced from PubChem (CID 141121175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).