[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C21H21NO5 — CID 7883356

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21NO5/c1-14-4-3-5-16(10-14)6-9-21(24)25-12-20(23)22-15(2)17-7-8-18-19(11-17)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H,22,23)/b9-6+/t15-/m0/s1
InChIKeyJZCVJHGMECIAMI-PPYMECGQSA-N
MW367.40 g/mol
LogP3.16
Rot. Bonds6

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7883356) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7883356
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21NO5/c1-14-4-3-5-16(10-14)6-9-21(24)25-12-20(23)22-15(2)17-7-8-18-19(11-17)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H,22,23)/b9-6+/t15-/m0/s1
InChIKeyJZCVJHGMECIAMI-PPYMECGQSA-N
XLogP3.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882352
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883352
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883354
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 18280910
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673986
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883367
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7883356) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is JZCVJHGMECIAMI-PPYMECGQSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-4-3-5-16(10-14)6-9-21(24)25-12-20(23)22-15(2)17-7-8-18-19(11-17)27-13-26-18/h3-11,15H,12-13H2,1-2H3,(H,22,23)/b9-6+/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 367.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7883356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).