tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate

C11H21NO4 — CID 97172659

IUPACtert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-6-4-5-11(15,7-12)8-13/h13,15H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyBZUJNOSCUZJLSA-NSHDSACASA-N
MW231.29 g/mol
LogP0.74
Rot. Bonds1

About tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 97172659) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID97172659
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-6-4-5-11(15,7-12)8-13/h13,15H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyBZUJNOSCUZJLSA-NSHDSACASA-N
XLogP0.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl (2R)-2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
CID 122152359
tert-butyl 3-but-3-enyl-3-hydroxypiperidine-1-carboxylate
CID 71762891
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate (CID 97172659) is tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](O)(CO)C1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BZUJNOSCUZJLSA-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-6-4-5-11(15,7-12)8-13/h13,15H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97172659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).