tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate

C12H23NO3 — CID 124523390

IUPACtert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyRGVOLQICOJIPDD-ZJUUUORDSA-N
MW229.32 g/mol
LogP2.01
Rot. Bonds

About tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate

tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate (PubChem CID 124523390) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
PubChem CID124523390
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyRGVOLQICOJIPDD-ZJUUUORDSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
CID 157420851
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
CID 166011978
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate (CID 124523390) is tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1O.
What is the InChIKey of tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate?
The InChIKey is RGVOLQICOJIPDD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate?
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate is sourced from PubChem (CID 124523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).