tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate

C11H18N2O3 — CID 97106917

IUPACtert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N=C=O)C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(7-13)12-8-14/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyKOXWXSXYBKIVDA-SECBINFHSA-N
MW226.28 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate

tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate (PubChem CID 97106917) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
PubChem CID97106917
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N=C=O)C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(7-13)12-8-14/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyKOXWXSXYBKIVDA-SECBINFHSA-N
XLogP1.72
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
CID 67427139
tert-butyl 3-azidoazepane-1-carboxylate
CID 151358717
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-(isothiocyanatomethyl)piperidine-1-carboxylate
CID 83670015
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate (CID 97106917) is tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N=C=O)C1.
What is the InChIKey of tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate?
The InChIKey is KOXWXSXYBKIVDA-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(7-13)12-8-14/h9H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate?
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 97106917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).