(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate

C13H19NO2 — CID 101417632

IUPAC(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate
SMILESC=C1CCN2CCC(OC(=O)/C(C)=C\C)C12
InChIInChI=1S/C13H19NO2/c1-4-9(2)13(15)16-11-6-8-14-7-5-10(3)12(11)14/h4,11-12H,3,5-8H2,1-2H3/b9-4-
InChIKeyDUWDHZAOPSTHFG-WTKPLQERSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds2

About (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate

(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate (PubChem CID 101417632) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate
PubChem CID101417632
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate
SMILESC=C1CCN2CCC(OC(=O)/C(C)=C\C)C12
InChIInChI=1S/C13H19NO2/c1-4-9(2)13(15)16-11-6-8-14-7-5-10(3)12(11)14/h4,11-12H,3,5-8H2,1-2H3/b9-4-
InChIKeyDUWDHZAOPSTHFG-WTKPLQERSA-N
XLogP1.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate (CID 101417632) is (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate is C=C1CCN2CCC(OC(=O)/C(C)=C\C)C12.
What is the InChIKey of (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is DUWDHZAOPSTHFG-WTKPLQERSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-9(2)13(15)16-11-6-8-14-7-5-10(3)12(11)14/h4,11-12H,3,5-8H2,1-2H3/b9-4-.
What are the key properties of (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate?
(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 101417632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).