tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate

C16H27NO3 — CID 138496850

IUPACtert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate
SMILESCCO/C=C/C1=C(NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C16H27NO3/c1-5-19-12-11-13-9-7-6-8-10-14(13)17-15(18)20-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/b12-11+
InChIKeyIGHDLCAJYXVDLD-VAWYXSNFSA-N
MW281.40 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate

tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate (PubChem CID 138496850) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate
PubChem CID138496850
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate
SMILESCCO/C=C/C1=C(NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C16H27NO3/c1-5-19-12-11-13-9-7-6-8-10-14(13)17-15(18)20-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/b12-11+
InChIKeyIGHDLCAJYXVDLD-VAWYXSNFSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate (CID 138496850) is tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate is CCO/C=C/C1=C(NC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate?
The InChIKey is IGHDLCAJYXVDLD-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-19-12-11-13-9-7-6-8-10-14(13)17-15(18)20-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/b12-11+.
What are the key properties of tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate?
tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-2-ethoxyethenyl]cyclohepten-1-yl]carbamate is sourced from PubChem (CID 138496850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).