methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate

C14H19NO4 — CID 171882116

IUPACmethyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C14H19NO4/c1-19-13(17)7-4-10-2-5-11(6-3-10)14(18)12(16)8-9-15/h2-7,12,14,16,18H,8-9,15H2,1H3/b7-4+
InChIKeyZWKMEGLKAWWPOG-QPJJXVBHSA-N
MW265.31 g/mol
LogP0.62
Rot. Bonds6

About methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate (PubChem CID 171882116) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
PubChem CID171882116
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C14H19NO4/c1-19-13(17)7-4-10-2-5-11(6-3-10)14(18)12(16)8-9-15/h2-7,12,14,16,18H,8-9,15H2,1H3/b7-4+
InChIKeyZWKMEGLKAWWPOG-QPJJXVBHSA-N
XLogP0.62
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
CID 132520989
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate (CID 171882116) is methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(O)C(O)CCN)cc1.
What is the InChIKey of methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate?
The InChIKey is ZWKMEGLKAWWPOG-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H19NO4/c1-19-13(17)7-4-10-2-5-11(6-3-10)14(18)12(16)8-9-15/h2-7,12,14,16,18H,8-9,15H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate is sourced from PubChem (CID 171882116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).