ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate

C16H21NO4 — CID 61022659

IUPACethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-4-21-16(20)11-17(12(2)3)15(19)10-7-13-5-8-14(18)9-6-13/h5-10,12,18H,4,11H2,1-3H3/b10-7+
InChIKeyJMMHJPNHTLAUHT-JXMROGBWSA-N
MW291.35 g/mol
LogP2.21
Rot. Bonds6

About ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 61022659) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
PubChem CID61022659
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-4-21-16(20)11-17(12(2)3)15(19)10-7-13-5-8-14(18)9-6-13/h5-10,12,18H,4,11H2,1-3H3/b10-7+
InChIKeyJMMHJPNHTLAUHT-JXMROGBWSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.21
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

ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
CID 76903584
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate (CID 61022659) is ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)/C=C/c1ccc(O)cc1)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is JMMHJPNHTLAUHT-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-16(20)11-17(12(2)3)15(19)10-7-13-5-8-14(18)9-6-13/h5-10,12,18H,4,11H2,1-3H3/b10-7+.
What are the key properties of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 291.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61022659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).