tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate

C11H21NO4 — CID 140989424

IUPACtert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(O)O
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8-9,13-14H,4-7H2,1-3H3
InChIKeyVROVKZVFXQOHIE-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.09
Rot. Bonds1

About tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate

tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate (PubChem CID 140989424) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
PubChem CID140989424
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(O)O
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8-9,13-14H,4-7H2,1-3H3
InChIKeyVROVKZVFXQOHIE-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
CID 97173185
tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate (CID 140989424) is tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(O)O.
What is the InChIKey of tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate?
The InChIKey is VROVKZVFXQOHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8-9,13-14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate?
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 140989424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).