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

C11H18N2O — CID 117267015

IUPAC3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-5-11(8-13)4-3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyJTSQJDKFBGRUDQ-UTCJRWHESA-N
MW194.28 g/mol
LogP1.96
Rot. Bonds4

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

3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine (PubChem CID 117267015) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
PubChem CID117267015
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCC(C/C=C\N=C=O)C1
InChIInChI=1S/C11H18N2O/c1-10(2)13-7-5-11(8-13)4-3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyJTSQJDKFBGRUDQ-UTCJRWHESA-N
XLogP1.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.96
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'}

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Related Compounds

3-[(Z)-2-isocyanatoethenyl]-1-methylpyrrolidine
CID 117267000
1-ethyl-3-[(Z)-2-isocyanatoethenyl]pyrrolidine
CID 117267001
3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpyrrolidine
CID 117267002
1-ethyl-4-[(Z)-2-isocyanatoethenyl]piperidine
CID 117267007
4-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
CID 117267008
3-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpyrrolidine
CID 117267013
1-ethyl-3-[(Z)-3-isocyanatoprop-2-enyl]pyrrolidine
CID 117267014
4-[(Z)-3-isocyanatoprop-2-enyl]-1-methylpiperidine
CID 117267020
1-ethyl-4-[(Z)-3-isocyanatoprop-2-enyl]piperidine
CID 117267021
4-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpiperidine
CID 117267022
3-[(Z)-2-isocyanatoethenyl]-1-propan-2-ylpiperidine
CID 117267029
1-ethyl-2-[(Z)-2-isocyanatoethenyl]pyrrolidine
CID 117267034

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine?
The IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine (CID 117267015) is 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine?
The canonical SMILES for 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine is CC(C)N1CCC(C/C=C\N=C=O)C1.
What is the InChIKey of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine?
The InChIKey is JTSQJDKFBGRUDQ-UTCJRWHESA-N. The full InChI is InChI=1S/C11H18N2O/c1-10(2)13-7-5-11(8-13)4-3-6-12-9-14/h3,6,10-11H,4-5,7-8H2,1-2H3/b6-3-.
What are the key properties of 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine?
3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine has a molecular weight of 194.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 117267015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).