tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate

C18H28N2O3 — CID 99782242

IUPACtert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2CO)CC1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-6-8-15(10-12-20)19-16-9-5-4-7-14(16)13-21/h4-5,7,9,15,19,21H,6,8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLTEDLTONSUYDMY-HNNXBMFYSA-N
MW320.43 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate

tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate (PubChem CID 99782242) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate
PubChem CID99782242
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2CO)CC1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-6-8-15(10-12-20)19-16-9-5-4-7-14(16)13-21/h4-5,7,9,15,19,21H,6,8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLTEDLTONSUYDMY-HNNXBMFYSA-N
XLogP3.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate (CID 99782242) is tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2CO)CC1.
What is the InChIKey of tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate?
The InChIKey is LTEDLTONSUYDMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-6-8-15(10-12-20)19-16-9-5-4-7-14(16)13-21/h4-5,7,9,15,19,21H,6,8,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate?
tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(hydroxymethyl)anilino]azepane-1-carboxylate is sourced from PubChem (CID 99782242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).