(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one

C16H26N2O2 — CID 11960538

IUPAC(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one
SMILESC=C(/C=C/COC)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H26N2O2/c1-14(7-6-12-20-2)16(19)18-11-5-8-15(18)13-17-9-3-4-10-17/h6-7,15H,1,3-5,8-13H2,2H3/b7-6+/t15-/m0/s1
InChIKeyITYNHCFBSMASHM-LFAOLKIESA-N
MW278.40 g/mol
LogP1.83
Rot. Bonds6

About (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one

(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one (PubChem CID 11960538) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one
PubChem CID11960538
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one
SMILESC=C(/C=C/COC)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H26N2O2/c1-14(7-6-12-20-2)16(19)18-11-5-8-15(18)13-17-9-3-4-10-17/h6-7,15H,1,3-5,8-13H2,2H3/b7-6+/t15-/m0/s1
InChIKeyITYNHCFBSMASHM-LFAOLKIESA-N
XLogP1.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one?
The IUPAC name of (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one (CID 11960538) is (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one is C=C(/C=C/COC)C(=O)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one?
The InChIKey is ITYNHCFBSMASHM-LFAOLKIESA-N. The full InChI is InChI=1S/C16H26N2O2/c1-14(7-6-12-20-2)16(19)18-11-5-8-15(18)13-17-9-3-4-10-17/h6-7,15H,1,3-5,8-13H2,2H3/b7-6+/t15-/m0/s1.
What are the key properties of (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one?
(E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one has a molecular weight of 278.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-2-methylidene-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 11960538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).