tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate

C13H25NO3 — CID 155258945

IUPACtert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)CCC(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(15)6-7-13(4,5)9-14/h10,15H,6-9H2,1-5H3
InChIKeyPCSOIUZZPTWBKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds

About tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate

tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate (PubChem CID 155258945) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
PubChem CID155258945
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)CCC(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(15)6-7-13(4,5)9-14/h10,15H,6-9H2,1-5H3
InChIKeyPCSOIUZZPTWBKH-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 155742097
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate (CID 155258945) is tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate is CC1(C)CCC(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate?
The InChIKey is PCSOIUZZPTWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(15)6-7-13(4,5)9-14/h10,15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate?
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate is sourced from PubChem (CID 155258945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).