methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate

C17H20N2O5 — CID 72692284

IUPACmethyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C17H20N2O5/c1-22-12-11-19(10-9-17(21)23-2)16(20)8-7-15-18-13-5-3-4-6-14(13)24-15/h3-8H,9-12H2,1-2H3
InChIKeyWISASZLZIUAHIA-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.88
Rot. Bonds8

About methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate

methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate (PubChem CID 72692284) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
PubChem CID72692284
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C17H20N2O5/c1-22-12-11-19(10-9-17(21)23-2)16(20)8-7-15-18-13-5-3-4-6-14(13)24-15/h3-8H,9-12H2,1-2H3
InChIKeyWISASZLZIUAHIA-UHFFFAOYSA-N
XLogP1.88
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 35362287
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 26980460
methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
CID 62007408
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate (CID 72692284) is methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is WISASZLZIUAHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-22-12-11-19(10-9-17(21)23-2)16(20)8-7-15-18-13-5-3-4-6-14(13)24-15/h3-8H,9-12H2,1-2H3.
What are the key properties of methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 332.36 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 72692284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).