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

C12H23NO4 — CID 124523455

IUPACtert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(CO)[C@H](O)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-12(4,8-14)9(15)7-13/h9,14-15H,5-8H2,1-4H3/t9-,12-/m1/s1
InChIKeyCXODPZFUKWVRQT-BXKDBHETSA-N
MW245.32 g/mol
LogP0.99
Rot. Bonds1

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

tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate (PubChem CID 124523455) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
PubChem CID124523455
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(CO)[C@H](O)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-12(4,8-14)9(15)7-13/h9,14-15H,5-8H2,1-4H3/t9-,12-/m1/s1
InChIKeyCXODPZFUKWVRQT-BXKDBHETSA-N
XLogP0.99
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045
tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 97289992
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate (CID 124523455) is tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](C)(CO)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate?
The InChIKey is CXODPZFUKWVRQT-BXKDBHETSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-12(4,8-14)9(15)7-13/h9,14-15H,5-8H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 124523455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).