methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate

C14H17NO3 — CID 43623371

IUPACmethyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
SMILESCC/C=C(\C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H17NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-9H,4H2,1-3H3,(H,15,16)/b10-7+
InChIKeyWUCKMMBIJWRPLR-JXMROGBWSA-N
MW247.29 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate

methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate (PubChem CID 43623371) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
PubChem CID43623371
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
SMILESCC/C=C(\C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H17NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-9H,4H2,1-3H3,(H,15,16)/b10-7+
InChIKeyWUCKMMBIJWRPLR-JXMROGBWSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 2-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108512458
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
CID 72687525
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoate
CID 108512450
methyl 2-hydroxy-3-[(Z)-pent-2-en-2-yl]benzoate
CID 143966342
(E)-2-methyl-N-[2-methyl-3-(propanoylamino)phenyl]pent-2-enamide
CID 94151525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate (CID 43623371) is methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate is CC/C=C(\C)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
The InChIKey is WUCKMMBIJWRPLR-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-9H,4H2,1-3H3,(H,15,16)/b10-7+.
What are the key properties of methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate?
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate has a molecular weight of 247.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate is sourced from PubChem (CID 43623371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).