[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

C16H18BrNO5 — CID 8656243

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC2CC2)cc(Br)c1O
InChIInChI=1S/C16H18BrNO5/c1-9(16(21)18-11-4-5-11)23-14(19)6-3-10-7-12(17)15(20)13(8-10)22-2/h3,6-9,11,20H,4-5H2,1-2H3,(H,18,21)/b6-3+/t9-/m0/s1
InChIKeyIOMPUUUCTUTSNR-SWTNXBIASA-N
MW384.23 g/mol
LogP2.39
Rot. Bonds6

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8656243) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8656243
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC2CC2)cc(Br)c1O
InChIInChI=1S/C16H18BrNO5/c1-9(16(21)18-11-4-5-11)23-14(19)6-3-10-7-12(17)15(20)13(8-10)22-2/h3,6-9,11,20H,4-5H2,1-2H3,(H,18,21)/b6-3+/t9-/m0/s1
InChIKeyIOMPUUUCTUTSNR-SWTNXBIASA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199115
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790973
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675279
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485930
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (CID 8656243) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC2CC2)cc(Br)c1O.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is IOMPUUUCTUTSNR-SWTNXBIASA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-9(16(21)18-11-4-5-11)23-14(19)6-3-10-7-12(17)15(20)13(8-10)22-2/h3,6-9,11,20H,4-5H2,1-2H3,(H,18,21)/b6-3+/t9-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 384.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).