(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one

C14H14Cl2FNO — CID 176997121

IUPAC(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@H](c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C14H14Cl2FNO/c1-2-3-12(19)18-7-6-9(8-18)13-11(17)5-4-10(15)14(13)16/h2-5,9H,6-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyORGYLEHIXTWJNN-HPOULIHZSA-N
MW302.18 g/mol
LogP4.02
Rot. Bonds2

About (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one

(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 176997121) has the molecular formula C14H14Cl2FNO and a molecular weight of 302.18 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID176997121
Molecular FormulaC14H14Cl2FNO
Molecular Weight302.18 g/mol
Exact Mass301.04
IUPAC Name(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@H](c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C14H14Cl2FNO/c1-2-3-12(19)18-7-6-9(8-18)13-11(17)5-4-10(15)14(13)16/h2-5,9H,6-8H2,1H3/b3-2+/t9-/m0/s1
InChIKeyORGYLEHIXTWJNN-HPOULIHZSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176997041
1-[2-(4-fluorophenyl)morpholin-4-yl]but-2-en-1-one
CID 112727083
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
1-(2-phenylmorpholin-4-yl)but-2-en-1-one
CID 112727078
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one (CID 176997121) is (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CC[C@H](c2c(F)ccc(Cl)c2Cl)C1.
What is the InChIKey of (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is ORGYLEHIXTWJNN-HPOULIHZSA-N. The full InChI is InChI=1S/C14H14Cl2FNO/c1-2-3-12(19)18-7-6-9(8-18)13-11(17)5-4-10(15)14(13)16/h2-5,9H,6-8H2,1H3/b3-2+/t9-/m0/s1.
What are the key properties of (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one?
(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 302.18 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 176997121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).