4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine

C12H20N2O — CID 117267346

IUPAC4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(/C=C\CN=C=O)CC1
InChIInChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3-4,11-12H,5-9H2,1-2H3/b4-3-
InChIKeyLJKCMUKXPKVCDH-ARJAWSKDSA-N
MW208.31 g/mol
LogP2.00
Rot. Bonds4

About 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine

4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine (PubChem CID 117267346) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
PubChem CID117267346
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(/C=C\CN=C=O)CC1
InChIInChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3-4,11-12H,5-9H2,1-2H3/b4-3-
InChIKeyLJKCMUKXPKVCDH-ARJAWSKDSA-N
XLogP2.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
CID 117267603
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-en-1-ol
CID 117265989
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enal
CID 117266045
(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 23062630
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 117266122
ethyl (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoate
CID 23062586
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
CID 117264895
3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117267015
4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine
CID 117267141
3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117268316
1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 59059970

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The IUPAC name of 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine (CID 117267346) is 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine is CC(C)N1CCC(/C=C\CN=C=O)CC1.
What is the InChIKey of 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
The InChIKey is LJKCMUKXPKVCDH-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h3-4,11-12H,5-9H2,1-2H3/b4-3-.
What are the key properties of 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine?
4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine has a molecular weight of 208.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).