tert-butyl 2,3-dihydroazepine-1-carboxylate

C11H17NO2 — CID 141413483

IUPACtert-butyl 2,3-dihydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CCC1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-6,8H,7,9H2,1-3H3
InChIKeyPUFWPSOZYXZULT-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.70
Rot. Bonds

About tert-butyl 2,3-dihydroazepine-1-carboxylate

tert-butyl 2,3-dihydroazepine-1-carboxylate (PubChem CID 141413483) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl 2,3-dihydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dihydroazepine-1-carboxylate
PubChem CID141413483
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl 2,3-dihydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CCC1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-6,8H,7,9H2,1-3H3
InChIKeyPUFWPSOZYXZULT-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-Butyl 1H-azepine-1-carboxylate
CID 53819632
N-Boc-3-methyldihydropyrrole
CID 67150753
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
CID 123551943
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
tert-butyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101443883
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 134934655
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
N-(t-butoxycarbonyl)-N-methyl-2-(1-methyl-pyrid-4-yl)ethanamine
CID 22451910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dihydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 2,3-dihydroazepine-1-carboxylate (CID 141413483) is tert-butyl 2,3-dihydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dihydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2,3-dihydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC=CCC1.
What is the InChIKey of tert-butyl 2,3-dihydroazepine-1-carboxylate?
The InChIKey is PUFWPSOZYXZULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-6,8H,7,9H2,1-3H3.
What are the key properties of tert-butyl 2,3-dihydroazepine-1-carboxylate?
tert-butyl 2,3-dihydroazepine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dihydroazepine-1-carboxylate is sourced from PubChem (CID 141413483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).