2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid

C15H15Cl2NO3 — CID 116681222

IUPAC2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H15Cl2NO3/c1-9(15(20)21)11-7-18(8-11)14(19)5-3-10-2-4-12(16)13(17)6-10/h2-6,9,11H,7-8H2,1H3,(H,20,21)/b5-3+
InChIKeyBFTBHYJANSPQSF-HWKANZROSA-N
MW328.20 g/mol
LogP3.19
Rot. Bonds4

About 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid

2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid (PubChem CID 116681222) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
PubChem CID116681222
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H15Cl2NO3/c1-9(15(20)21)11-7-18(8-11)14(19)5-3-10-2-4-12(16)13(17)6-10/h2-6,9,11H,7-8H2,1H3,(H,20,21)/b5-3+
InChIKeyBFTBHYJANSPQSF-HWKANZROSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951688
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid (CID 116681222) is 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid?
The InChIKey is BFTBHYJANSPQSF-HWKANZROSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-9(15(20)21)11-7-18(8-11)14(19)5-3-10-2-4-12(16)13(17)6-10/h2-6,9,11H,7-8H2,1H3,(H,20,21)/b5-3+.
What are the key properties of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid?
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid has a molecular weight of 328.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).