3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C16H21NO3 — CID 79029011

IUPAC3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C16H21NO3/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)17-11-3-4-14(17)12-18/h5-10,14,18H,2-4,11-12H2,1H3/t14-/m1/s1
InChIKeyGWDNSAQVSFKEQV-CQSZACIVSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds5

About 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79029011) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79029011
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C16H21NO3/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)17-11-3-4-14(17)12-18/h5-10,14,18H,2-4,11-12H2,1H3/t14-/m1/s1
InChIKeyGWDNSAQVSFKEQV-CQSZACIVSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028920
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 79029011) is 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCC[C@@H]2CO)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GWDNSAQVSFKEQV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-15-8-5-13(6-9-15)7-10-16(19)17-11-3-4-14(17)12-18/h5-10,14,18H,2-4,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79029011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).