3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine

C12H20N2O — CID 117268316

IUPAC3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
SMILESC=C(CN=C=O)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H20N2O/c1-10(2)14-5-4-12(8-14)6-11(3)7-13-9-15/h10,12H,3-8H2,1-2H3
InChIKeyYEDNYNMBXALUQC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.00
Rot. Bonds5

About 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine

3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine (PubChem CID 117268316) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
PubChem CID117268316
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
SMILESC=C(CN=C=O)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H20N2O/c1-10(2)14-5-4-12(8-14)6-11(3)7-13-9-15/h10,12H,3-8H2,1-2H3
InChIKeyYEDNYNMBXALUQC-UHFFFAOYSA-N
XLogP2.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
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

3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117267015
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
CID 117268756
2-(1-propan-2-ylpyrrolidin-3-yl)acetaldehyde
CID 84763666
2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
CID 117266767
4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine
CID 117267141
ethane;3-(fluoromethyl)-1-propan-2-ylpyrrolidine
CID 145315824
3-(1-propan-2-ylpiperidin-4-yl)prop-1-ene-2-sulfonyl chloride
CID 117266527
2-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 80693739
1-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propane-1,2-diamine
CID 146382593
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
CID 117264895
2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 170613851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine?
The IUPAC name of 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine (CID 117268316) is 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine?
The canonical SMILES for 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine is C=C(CN=C=O)CC1CCN(C(C)C)C1.
What is the InChIKey of 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine?
The InChIKey is YEDNYNMBXALUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(2)14-5-4-12(8-14)6-11(3)7-13-9-15/h10,12H,3-8H2,1-2H3.
What are the key properties of 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine?
3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine has a molecular weight of 208.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 117268316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).