tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol

C20H42N2O4 — CID 157420851

IUPACtert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
SMILESC.CC1CCN(C(=O)OC(C)(C)C)CCC1O.CC1CCNCCC1O
InChIInChI=1S/C12H23NO3.C7H15NO.CH4/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;1-6-2-4-8-5-3-7(6)9;/h9-10,14H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H4
InChIKeyBPJQICPJGYOZLD-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.02
Rot. Bonds

About tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol

tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol (PubChem CID 157420851) has the molecular formula C20H42N2O4 and a molecular weight of 374.57 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
PubChem CID157420851
Molecular FormulaC20H42N2O4
Molecular Weight374.57 g/mol
Exact Mass374.31
IUPAC Nametert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
SMILESC.CC1CCN(C(=O)OC(C)(C)C)CCC1O.CC1CCNCCC1O
InChIInChI=1S/C12H23NO3.C7H15NO.CH4/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;1-6-2-4-8-5-3-7(6)9;/h9-10,14H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H4
InChIKeyBPJQICPJGYOZLD-UHFFFAOYSA-N
XLogP3.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
CID 158486235
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-(piperidin-4-ylmethoxy)piperidine-1-carboxylate
CID 58808171
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol?
The IUPAC name of tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol (CID 157420851) is tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol.
What is the SMILES notation for tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol?
The canonical SMILES for tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol is C.CC1CCN(C(=O)OC(C)(C)C)CCC1O.CC1CCNCCC1O.
What is the InChIKey of tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol?
The InChIKey is BPJQICPJGYOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C7H15NO.CH4/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;1-6-2-4-8-5-3-7(6)9;/h9-10,14H,5-8H2,1-4H3;6-9H,2-5H2,1H3;1H4.
What are the key properties of tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol?
tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol has a molecular weight of 374.57 g/mol, XLogP of 3.02, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol is sourced from PubChem (CID 157420851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).