tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

C16H27NO2 — CID 134857429

IUPACtert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCC/C=C/C1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-8-11-14-12-9-7-10-13-17(14)15(18)19-16(2,3)4/h8,11-12H,5-7,9-10,13H2,1-4H3/b11-8+
InChIKeyNUTHBQSZNHBQFC-DHZHZOJOSA-N
MW265.40 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 134857429) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID134857429
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCC/C=C/C1=CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-8-11-14-12-9-7-10-13-17(14)15(18)19-16(2,3)4/h8,11-12H,5-7,9-10,13H2,1-4H3/b11-8+
InChIKeyNUTHBQSZNHBQFC-DHZHZOJOSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
Tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
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tert-butyl (2E)-2-butylidenepiperidine-1-carboxylate
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tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
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tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10489287
tert-butyl (2E)-2-prop-2-enylidenepiperidine-1-carboxylate
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tert-butyl (2E)-2-[(E)-4-methylpent-2-enylidene]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 134857429) is tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is CCC/C=C/C1=CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is NUTHBQSZNHBQFC-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-8-11-14-12-9-7-10-13-17(14)15(18)19-16(2,3)4/h8,11-12H,5-7,9-10,13H2,1-4H3/b11-8+.
What are the key properties of tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 134857429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).