3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

C18H20ClNO6 — CID 126794347

IUPAC3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C=Cc1cc(Cl)c2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C18H20ClNO6/c19-14-9-12(10-15-18(14)26-11-25-15)1-2-16(21)20(6-3-17(22)23)13-4-7-24-8-5-13/h1-2,9-10,13H,3-8,11H2,(H,22,23)
InChIKeyUFTUTUGZRVKCSJ-UHFFFAOYSA-N
MW381.81 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 126794347) has the molecular formula C18H20ClNO6 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID126794347
Molecular FormulaC18H20ClNO6
Molecular Weight381.81 g/mol
Exact Mass381.10
IUPAC Name3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C=Cc1cc(Cl)c2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C18H20ClNO6/c19-14-9-12(10-15-18(14)26-11-25-15)1-2-16(21)20(6-3-17(22)23)13-4-7-24-8-5-13/h1-2,9-10,13H,3-8,11H2,(H,22,23)
InChIKeyUFTUTUGZRVKCSJ-UHFFFAOYSA-N
XLogP2.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 122146332
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126778173
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179349

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (CID 126794347) is 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)C=Cc1cc(Cl)c2c(c1)OCO2)C1CCOCC1.
What is the InChIKey of 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is UFTUTUGZRVKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6/c19-14-9-12(10-15-18(14)26-11-25-15)1-2-16(21)20(6-3-17(22)23)13-4-7-24-8-5-13/h1-2,9-10,13H,3-8,11H2,(H,22,23).
What are the key properties of 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 381.81 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126794347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).