(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C17H22BrNO2 — CID 98542686

IUPAC(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC[C@@H]1C[C@H](C)CN1C(=O)/C=C\c1cc(Br)ccc1OC
InChIInChI=1S/C17H22BrNO2/c1-4-15-9-12(2)11-19(15)17(20)8-5-13-10-14(18)6-7-16(13)21-3/h5-8,10,12,15H,4,9,11H2,1-3H3/b8-5-/t12-,15+/m0/s1
InChIKeyDCOUPGZGMSDIRM-ZDJYVOAGSA-N
MW352.27 g/mol
LogP4.12
Rot. Bonds4

About (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one

(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 98542686) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID98542686
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC[C@@H]1C[C@H](C)CN1C(=O)/C=C\c1cc(Br)ccc1OC
InChIInChI=1S/C17H22BrNO2/c1-4-15-9-12(2)11-19(15)17(20)8-5-13-10-14(18)6-7-16(13)21-3/h5-8,10,12,15H,4,9,11H2,1-3H3/b8-5-/t12-,15+/m0/s1
InChIKeyDCOUPGZGMSDIRM-ZDJYVOAGSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.12
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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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 19185267
2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485982
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 98542686) is (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one is CC[C@@H]1C[C@H](C)CN1C(=O)/C=C\c1cc(Br)ccc1OC.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DCOUPGZGMSDIRM-ZDJYVOAGSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-15-9-12(2)11-19(15)17(20)8-5-13-10-14(18)6-7-16(13)21-3/h5-8,10,12,15H,4,9,11H2,1-3H3/b8-5-/t12-,15+/m0/s1.
What are the key properties of (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
(Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 352.27 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxyphenyl)-1-[(2R,4S)-2-ethyl-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 98542686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).