methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

C16H19NO4 — CID 43410239

IUPACmethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H19NO4/c1-20-14-8-4-3-6-12(14)9-10-15(18)17-11-5-7-13(17)16(19)21-2/h3-4,6,8-10,13H,5,7,11H2,1-2H3/b10-9+
InChIKeyZYSMKTMDEJQXHC-MDZDMXLPSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds4

About methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 43410239) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID43410239
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H19NO4/c1-20-14-8-4-3-6-12(14)9-10-15(18)17-11-5-7-13(17)16(19)21-2/h3-4,6,8-10,13H,5,7,11H2,1-2H3/b10-9+
InChIKeyZYSMKTMDEJQXHC-MDZDMXLPSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55670614
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
CID 67862935
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (CID 43410239) is methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)/C=C/c1ccccc1OC.
What is the InChIKey of methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZYSMKTMDEJQXHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-14-8-4-3-6-12(14)9-10-15(18)17-11-5-7-13(17)16(19)21-2/h3-4,6,8-10,13H,5,7,11H2,1-2H3/b10-9+.
What are the key properties of methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).