tert-butyl 2-methyl-2-phenylazepane-1-carboxylate

C18H27NO2 — CID 135033621

IUPACtert-butyl 2-methyl-2-phenylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1(C)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-17(2,3)21-16(20)19-14-10-6-9-13-18(19,4)15-11-7-5-8-12-15/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3
InChIKeyOIUIYBRSFMNCDV-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 2-methyl-2-phenylazepane-1-carboxylate

tert-butyl 2-methyl-2-phenylazepane-1-carboxylate (PubChem CID 135033621) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-phenylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-phenylazepane-1-carboxylate
PubChem CID135033621
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nametert-butyl 2-methyl-2-phenylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1(C)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-17(2,3)21-16(20)19-14-10-6-9-13-18(19,4)15-11-7-5-8-12-15/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3
InChIKeyOIUIYBRSFMNCDV-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-phenylazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-2-phenylazepane-1-carboxylate (CID 135033621) is tert-butyl 2-methyl-2-phenylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-2-phenylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-2-phenylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1(C)c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-2-phenylazepane-1-carboxylate?
The InChIKey is OIUIYBRSFMNCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)21-16(20)19-14-10-6-9-13-18(19,4)15-11-7-5-8-12-15/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-2-phenylazepane-1-carboxylate?
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.71, 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-2-phenylazepane-1-carboxylate is sourced from PubChem (CID 135033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).