tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate

C18H25NO2 — CID 101399997

IUPACtert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC1CC=CCC(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-14-10-8-9-13-16(15-11-6-5-7-12-15)19(14)17(20)21-18(2,3)4/h5-9,11-12,14,16H,10,13H2,1-4H3
InChIKeyFNIOFFRCTQSZHR-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 101399997) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID101399997
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC1CC=CCC(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-14-10-8-9-13-16(15-11-6-5-7-12-15)19(14)17(20)21-18(2,3)4/h5-9,11-12,14,16H,10,13H2,1-4H3
InChIKeyFNIOFFRCTQSZHR-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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CID 72962244
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
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CID 101369674
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CID 87452303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 101399997) is tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate is CC1CC=CCC(c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is FNIOFFRCTQSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-10-8-9-13-16(15-11-6-5-7-12-15)19(14)17(20)21-18(2,3)4/h5-9,11-12,14,16H,10,13H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 101399997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).