tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate

C13H25NO3 — CID 124523450

IUPACtert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(C)O
InChIInChI=1S/C13H25NO3/c1-10-9-14(8-6-7-13(10,5)16)11(15)17-12(2,3)4/h10,16H,6-9H2,1-5H3/t10-,13+/m0/s1
InChIKeyLLQBJVUMPPUFSZ-GXFFZTMASA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds

About tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate

tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate (PubChem CID 124523450) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
PubChem CID124523450
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(C)O
InChIInChI=1S/C13H25NO3/c1-10-9-14(8-6-7-13(10,5)16)11(15)17-12(2,3)4/h10,16H,6-9H2,1-5H3/t10-,13+/m0/s1
InChIKeyLLQBJVUMPPUFSZ-GXFFZTMASA-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 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 5-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131391492
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-formyl-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 176829864
tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate
CID 130590170
tert-butyl 9-amino-5-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate (CID 124523450) is tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(C)O.
What is the InChIKey of tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate?
The InChIKey is LLQBJVUMPPUFSZ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H25NO3/c1-10-9-14(8-6-7-13(10,5)16)11(15)17-12(2,3)4/h10,16H,6-9H2,1-5H3/t10-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate?
tert-butyl (3S,4R)-4-hydroxy-3,4-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 (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate is sourced from PubChem (CID 124523450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).