tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate

C12H23NO3 — CID 77230933

IUPACtert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CCC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9-5-6-10(14)7-8-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyLOOUDFIZGQFPMA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.16
Rot. Bonds

About tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate

tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate (PubChem CID 77230933) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
PubChem CID77230933
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
SMILESCC1CCC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9-5-6-10(14)7-8-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyLOOUDFIZGQFPMA-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 160752889
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate (CID 77230933) is tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate is CC1CCC(O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate?
The InChIKey is LOOUDFIZGQFPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-5-6-10(14)7-8-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate?
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate is sourced from PubChem (CID 77230933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).