(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C14H17NO2 — CID 892711

IUPAC(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCCC1
InChIInChI=1S/C14H17NO2/c1-17-13-7-3-2-6-12(13)8-9-14(16)15-10-4-5-11-15/h2-3,6-9H,4-5,10-11H2,1H3/b9-8+
InChIKeyKRZTVPRMSBMBMO-CMDGGOBGSA-N
MW231.30 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 892711) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID892711
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCCC1
InChIInChI=1S/C14H17NO2/c1-17-13-7-3-2-6-12(13)8-9-14(16)15-10-4-5-11-15/h2-3,6-9H,4-5,10-11H2,1H3/b9-8+
InChIKeyKRZTVPRMSBMBMO-CMDGGOBGSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 892711) is (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is KRZTVPRMSBMBMO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-13-7-3-2-6-12(13)8-9-14(16)15-10-4-5-11-15/h2-3,6-9H,4-5,10-11H2,1H3/b9-8+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 892711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).