tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C13H21NO2 — CID 11333557

IUPACtert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESC=CC1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3
InChIKeyWBBSBOQCAZSIDM-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11333557) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11333557
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESC=CC1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3
InChIKeyWBBSBOQCAZSIDM-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15202059
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CID 69069403
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
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tert-butyl (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 25171131
tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate
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tert-butyl (6Z)-1-azacycloundec-6-ene-1-carboxylate
CID 101724569
tert-butyl (2E)-2-butylideneazepane-1-carboxylate
CID 122392019
tert-butyl (2E)-2-butylidenepiperidine-1-carboxylate
CID 122392020
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11333557) is tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is C=CC1=CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is WBBSBOQCAZSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3.
What are the key properties of tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11333557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).