tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate

C12H20N2O3 — CID 91577025

IUPACtert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
SMILES[H]/N=C/C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h8-9,13H,4-7H2,1-3H3/b13-8+
InChIKeyWOKCFCWDDARLAR-MDWZMJQESA-N
MW240.30 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate

tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate (PubChem CID 91577025) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
PubChem CID91577025
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
SMILES[H]/N=C/C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h8-9,13H,4-7H2,1-3H3/b13-8+
InChIKeyWOKCFCWDDARLAR-MDWZMJQESA-N
XLogP1.85
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methoxypiperidine-1-carboxylate;ethane;ethanimine
CID 143937940
tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate
CID 139457635
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-(dimethylaminomethylidenecarbamoyl)piperidine-1-carboxylate
CID 124908663
tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 91351085
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate (CID 91577025) is tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate is [H]/N=C/C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate?
The InChIKey is WOKCFCWDDARLAR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h8-9,13H,4-7H2,1-3H3/b13-8+.
What are the key properties of tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate?
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 91577025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).