[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C19H25NO5 — CID 18269287

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H25NO5/c1-12(2)20(13(3)4)19(22)14(5)25-18(21)9-7-15-6-8-16-17(10-15)24-11-23-16/h6-10,12-14H,11H2,1-5H3/b9-7+
InChIKeyFTAWIUSQYNCAEM-VQHVLOKHSA-N
MW347.41 g/mol
LogP3.01
Rot. Bonds6

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 18269287) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID18269287
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H25NO5/c1-12(2)20(13(3)4)19(22)14(5)25-18(21)9-7-15-6-8-16-17(10-15)24-11-23-16/h6-10,12-14H,11H2,1-5H3/b9-7+
InChIKeyFTAWIUSQYNCAEM-VQHVLOKHSA-N
XLogP3.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
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-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780664
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55419711
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705127
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803071
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780567
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705045
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 46629784

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 18269287) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is FTAWIUSQYNCAEM-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12(2)20(13(3)4)19(22)14(5)25-18(21)9-7-15-6-8-16-17(10-15)24-11-23-16/h6-10,12-14H,11H2,1-5H3/b9-7+.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 18269287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).