methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate

C18H21NO4 — CID 78832923

IUPACmethyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C=Cc1cc2ccccc2o1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-4-12(2)17(18(21)22-3)19-16(20)10-9-14-11-13-7-5-6-8-15(13)23-14/h5-12,17H,4H2,1-3H3,(H,19,20)
InChIKeyNUZQPDTZLPVIIV-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate

methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate (PubChem CID 78832923) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate
PubChem CID78832923
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C=Cc1cc2ccccc2o1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-4-12(2)17(18(21)22-3)19-16(20)10-9-14-11-13-7-5-6-8-15(13)23-14/h5-12,17H,4H2,1-3H3,(H,19,20)
InChIKeyNUZQPDTZLPVIIV-UHFFFAOYSA-N
XLogP3.15
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.15
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

(E)-3-(1-benzofuran-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886328
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 78771685
(E)-3-(1-benzofuran-2-yl)-N-[1-(3-chlorophenyl)ethyl]prop-2-enamide
CID 18283459
(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 60555532
methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
CID 47084216
(E)-N-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 35802231
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-phenylprop-2-enamide
CID 9365900
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
CID 43404147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate (CID 78832923) is methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)C=Cc1cc2ccccc2o1)C(=O)OC.
What is the InChIKey of methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate?
The InChIKey is NUZQPDTZLPVIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-12(2)17(18(21)22-3)19-16(20)10-9-14-11-13-7-5-6-8-15(13)23-14/h5-12,17H,4H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate?
methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate has a molecular weight of 315.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate is sourced from PubChem (CID 78832923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).