tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate

C13H22N2O2 — CID 84727790

IUPACtert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]C(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N2O2/c1-10(14-5)11-7-6-8-15(9-11)12(16)17-13(2,3)4/h10-11H,6-9H2,1-4H3
InChIKeyYFADYGVKTKJSBN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate

tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate (PubChem CID 84727790) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
PubChem CID84727790
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]C(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N2O2/c1-10(14-5)11-7-6-8-15(9-11)12(16)17-13(2,3)4/h10-11H,6-9H2,1-4H3
InChIKeyYFADYGVKTKJSBN-UHFFFAOYSA-N
XLogP2.94
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033
tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 142582802
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(2-amino-1-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 57161982
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate (CID 84727790) is tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate is [C-]#[N+]C(C)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate?
The InChIKey is YFADYGVKTKJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(14-5)11-7-6-8-15(9-11)12(16)17-13(2,3)4/h10-11H,6-9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate?
tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 84727790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).