[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C16H18ClNO5 — CID 8971914

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCCNC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H18ClNO5/c1-3-6-18-16(20)10(2)23-14(19)5-4-11-7-12(17)15-13(8-11)21-9-22-15/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20)/b5-4+/t10-/m0/s1
InChIKeyBDKVWPLZGIRZTK-YEZKRMTDSA-N
MW339.78 g/mol
LogP2.54
Rot. Bonds6

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8971914) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8971914
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCCNC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H18ClNO5/c1-3-6-18-16(20)10(2)23-14(19)5-4-11-7-12(17)15-13(8-11)21-9-22-15/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20)/b5-4+/t10-/m0/s1
InChIKeyBDKVWPLZGIRZTK-YEZKRMTDSA-N
XLogP2.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.54
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

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673932
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063217
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960292
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8971914) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is CCCNC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is BDKVWPLZGIRZTK-YEZKRMTDSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-3-6-18-16(20)10(2)23-14(19)5-4-11-7-12(17)15-13(8-11)21-9-22-15/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20)/b5-4+/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 339.78 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8971914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).