tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate

C11H18N2O3 — CID 98060953

IUPACtert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](O)(C#N)C1
InChIInChI=1S/C11H18N2O3/c1-10(2,3)16-9(14)13-6-4-5-11(15,7-12)8-13/h15H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyZVWLCTCSBSNDIR-NSHDSACASA-N
MW226.28 g/mol
LogP1.27
Rot. Bonds

About tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate (PubChem CID 98060953) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
PubChem CID98060953
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](O)(C#N)C1
InChIInChI=1S/C11H18N2O3/c1-10(2,3)16-9(14)13-6-4-5-11(15,7-12)8-13/h15H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyZVWLCTCSBSNDIR-NSHDSACASA-N
XLogP1.27
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
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 3-(1-cyanocyclopentyl)-3-hydroxyazetidine-1-carboxylate
CID 79127323
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate (CID 98060953) is tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](O)(C#N)C1.
What is the InChIKey of tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate?
The InChIKey is ZVWLCTCSBSNDIR-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2O3/c1-10(2,3)16-9(14)13-6-4-5-11(15,7-12)8-13/h15H,4-6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 98060953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).