tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate

C19H27NO2 — CID 90886408

IUPACtert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
SMILESCC1=CC(Cc2ccccc2)NC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-14-10-11-17(18(21)22-19(2,3)4)20-16(12-14)13-15-8-6-5-7-9-15/h5-9,12,16-17,20H,10-11,13H2,1-4H3
InChIKeyMDWPZYORSQUWCM-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate

tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate (PubChem CID 90886408) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
PubChem CID90886408
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nametert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
SMILESCC1=CC(Cc2ccccc2)NC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-14-10-11-17(18(21)22-19(2,3)4)20-16(12-14)13-15-8-6-5-7-9-15/h5-9,12,16-17,20H,10-11,13H2,1-4H3
InChIKeyMDWPZYORSQUWCM-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate (CID 90886408) is tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate is CC1=CC(Cc2ccccc2)NC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate?
The InChIKey is MDWPZYORSQUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-14-10-11-17(18(21)22-19(2,3)4)20-16(12-14)13-15-8-6-5-7-9-15/h5-9,12,16-17,20H,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate?
tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate is sourced from PubChem (CID 90886408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).