tert-butyl 2,5-ditert-butylazepine-1-carboxylate

C19H31NO2 — CID 134916005

IUPACtert-butyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C19H31NO2/c1-17(2,3)14-10-11-15(18(4,5)6)20(13-12-14)16(21)22-19(7,8)9/h10-13H,1-9H3
InChIKeyZOFQWUJXNSHOOK-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.65
Rot. Bonds

About tert-butyl 2,5-ditert-butylazepine-1-carboxylate

tert-butyl 2,5-ditert-butylazepine-1-carboxylate (PubChem CID 134916005) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is tert-butyl 2,5-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-ditert-butylazepine-1-carboxylate
PubChem CID134916005
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametert-butyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C19H31NO2/c1-17(2,3)14-10-11-15(18(4,5)6)20(13-12-14)16(21)22-19(7,8)9/h10-13H,1-9H3
InChIKeyZOFQWUJXNSHOOK-UHFFFAOYSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
7-Tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
CID 12793536
Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
Tert-butyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822847
Ethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915596
Cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915754
Tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate
CID 87461782
tert-butyl (3Z)-3-[(Z)-but-2-enylidene]-4-ethyl-2-methylidenepyrrole-1-carboxylate
CID 88964688
tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate
CID 123365143
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate
CID 130343821
Tert-butyl 2,3-dihydroazepine-1-carboxylate
CID 141413483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-ditert-butylazepine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-ditert-butylazepine-1-carboxylate (CID 134916005) is tert-butyl 2,5-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-ditert-butylazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-ditert-butylazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(C(C)(C)C)=CC=C1C(C)(C)C.
What is the InChIKey of tert-butyl 2,5-ditert-butylazepine-1-carboxylate?
The InChIKey is ZOFQWUJXNSHOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-17(2,3)14-10-11-15(18(4,5)6)20(13-12-14)16(21)22-19(7,8)9/h10-13H,1-9H3.
What are the key properties of tert-butyl 2,5-ditert-butylazepine-1-carboxylate?
tert-butyl 2,5-ditert-butylazepine-1-carboxylate has a molecular weight of 305.46 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 134916005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).