tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C13H23NO2 — CID 167291754

IUPACtert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C[C@@H](C)C1
InChIInChI=1S/C13H23NO2/c1-10-6-7-14(9-11(2)8-10)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyQHYFJBXTSSXDEN-DTIOYNMSSA-N
MW225.33 g/mol
LogP3.41
Rot. Bonds

About tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 167291754) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID167291754
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C[C@@H](C)C1
InChIInChI=1S/C13H23NO2/c1-10-6-7-14(9-11(2)8-10)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyQHYFJBXTSSXDEN-DTIOYNMSSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 167291754) is tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate is CC1C=CN(C(=O)OC(C)(C)C)C[C@@H](C)C1.
What is the InChIKey of tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is QHYFJBXTSSXDEN-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-6-7-14(9-11(2)8-10)12(15)16-13(3,4)5/h6-7,10-11H,8-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 167291754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).