[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C17H21NO4 — CID 9289111

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H](C)C1CC1
InChIInChI=1S/C17H21NO4/c1-12(13-7-8-13)18-16(19)11-22-17(20)10-9-14-5-3-4-6-15(14)21-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,18,19)/b10-9+/t12-/m0/s1
InChIKeyCRULTUBAOBKBEH-VMPCVLLUSA-N
MW303.36 g/mol
LogP2.17
Rot. Bonds7

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 9289111) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID9289111
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H](C)C1CC1
InChIInChI=1S/C17H21NO4/c1-12(13-7-8-13)18-16(19)11-22-17(20)10-9-14-5-3-4-6-15(14)21-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,18,19)/b10-9+/t12-/m0/s1
InChIKeyCRULTUBAOBKBEH-VMPCVLLUSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8564719
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289096
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289097

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 9289111) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H](C)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is CRULTUBAOBKBEH-VMPCVLLUSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(13-7-8-13)18-16(19)11-22-17(20)10-9-14-5-3-4-6-15(14)21-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,18,19)/b10-9+/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9289111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).