2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal

C11H19NO — CID 117266794

IUPAC2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCCN1C(C)C
InChIInChI=1S/C11H19NO/c1-9(2)12-6-4-5-11(12)7-10(3)8-13/h8-9,11H,3-7H2,1-2H3
InChIKeyFLTWWOYCOOOTFW-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.00
Rot. Bonds4

About 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal

2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal (PubChem CID 117266794) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal
PubChem CID117266794
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCCN1C(C)C
InChIInChI=1S/C11H19NO/c1-9(2)12-6-4-5-11(12)7-10(3)8-13/h8-9,11H,3-7H2,1-2H3
InChIKeyFLTWWOYCOOOTFW-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal?
The IUPAC name of 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal (CID 117266794) is 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal.
What is the SMILES notation for 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal?
The canonical SMILES for 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal is C=C(C=O)CC1CCCN1C(C)C.
What is the InChIKey of 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal?
The InChIKey is FLTWWOYCOOOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)12-6-4-5-11(12)7-10(3)8-13/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal?
2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal has a molecular weight of 181.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enal is sourced from PubChem (CID 117266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).