tert-butyl azepane-1-carboxylate

C11H21NO2 — CID 14271589

IUPACtert-butyl azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKeyQZBSPLNCSRGMBA-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.80
Rot. Bonds

About tert-butyl azepane-1-carboxylate

tert-butyl azepane-1-carboxylate (PubChem CID 14271589) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl azepane-1-carboxylate
PubChem CID14271589
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKeyQZBSPLNCSRGMBA-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Azepine-1-carboxylic acid, hexahydro-, ethyl ester
CID 33673
N-Boc-hexahydro-1H-azepin-4-one
CID 1512679
Tert-butyl 2-oxoazepane-1-carboxylate
CID 11424412
Tert-butyl 2-ethynylazepane-1-carboxylate
CID 12003017
Tert-butyl 4-bromoazepane-1-carboxylate
CID 131137018
Tert-butyl 7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 10932406
Tert-butyl 3-(trifluoromethyl)azepane-1-carboxylate
CID 172418702
Tert-butyl 2-methylazepane-1-carboxylate
CID 10465812
Tert-butyl 4-methylazepane-1-carboxylate
CID 58936425
tert-Butyl azocane-1-carboxylate
CID 63788483
Tert-butyl 4-(tert-butyl)azepane-1-carboxylate
CID 65142547
Tert-butyl 4,4-difluoroazepane-1-carboxylate
CID 58110242

Frequently Asked Questions

What is the IUPAC name of tert-butyl azepane-1-carboxylate?
The IUPAC name of tert-butyl azepane-1-carboxylate (CID 14271589) is tert-butyl azepane-1-carboxylate.
What is the SMILES notation for tert-butyl azepane-1-carboxylate?
The canonical SMILES for tert-butyl azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl azepane-1-carboxylate?
The InChIKey is QZBSPLNCSRGMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3.
What are the key properties of tert-butyl azepane-1-carboxylate?
tert-butyl azepane-1-carboxylate has a molecular weight of 199.29 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azepane-1-carboxylate is sourced from PubChem (CID 14271589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).