2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide

C18H24N2O3 — CID 95585648

IUPAC2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
SMILESCC(C)[C@H]1CCCN1C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H24N2O3/c1-13(2)16-4-3-11-20(16)18(22)10-7-14-5-8-15(9-6-14)23-12-17(19)21/h5-10,13,16H,3-4,11-12H2,1-2H3,(H2,19,21)/b10-7+/t16-/m1/s1
InChIKeyLLFYZCJSBHKZFY-OJXHRBAXSA-N
MW316.40 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide (PubChem CID 95585648) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
PubChem CID95585648
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
SMILESCC(C)[C@H]1CCCN1C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H24N2O3/c1-13(2)16-4-3-11-20(16)18(22)10-7-14-5-8-15(9-6-14)23-12-17(19)21/h5-10,13,16H,3-4,11-12H2,1-2H3,(H2,19,21)/b10-7+/t16-/m1/s1
InChIKeyLLFYZCJSBHKZFY-OJXHRBAXSA-N
XLogP2.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.21
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

2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
2-[4-[(E)-3-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 60575893
2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 17466460
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126771770
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide (CID 95585648) is 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide is CC(C)[C@H]1CCCN1C(=O)/C=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide?
The InChIKey is LLFYZCJSBHKZFY-OJXHRBAXSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(2)16-4-3-11-20(16)18(22)10-7-14-5-8-15(9-6-14)23-12-17(19)21/h5-10,13,16H,3-4,11-12H2,1-2H3,(H2,19,21)/b10-7+/t16-/m1/s1.
What are the key properties of 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide has a molecular weight of 316.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 95585648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).