methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate

C16H21NO4 — CID 143927564

IUPACmethyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate
SMILESC=C(C)CO/C(N)=C(\C(=O)OC)c1cccc(OC)c1C
InChIInChI=1S/C16H21NO4/c1-10(2)9-21-15(17)14(16(18)20-5)12-7-6-8-13(19-4)11(12)3/h6-8H,1,9,17H2,2-5H3/b15-14-
InChIKeyJSJHVRCVVRYHBY-PFONDFGASA-N
MW291.35 g/mol
LogP2.40
Rot. Bonds6

About methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate

methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate (PubChem CID 143927564) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate
PubChem CID143927564
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate
SMILESC=C(C)CO/C(N)=C(\C(=O)OC)c1cccc(OC)c1C
InChIInChI=1S/C16H21NO4/c1-10(2)9-21-15(17)14(16(18)20-5)12-7-6-8-13(19-4)11(12)3/h6-8H,1,9,17H2,2-5H3/b15-14-
InChIKeyJSJHVRCVVRYHBY-PFONDFGASA-N
XLogP2.40
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142080464
3-methoxy-2-methylbenzohydrazide
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bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
N-(2-acetyl-6-methoxyphenyl)acetamide
CID 117295660
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
1-[2-(chloroamino)-3-methoxyphenyl]ethanone
CID 174727261
2-(3-methoxy-2-methylphenyl)acetamide
CID 141044512
N-(3-methylphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130400
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
1-methoxy-2-methyl-3-(2-prop-1-en-2-ylphenyl)benzene
CID 170148355

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate (CID 143927564) is methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate is C=C(C)CO/C(N)=C(\C(=O)OC)c1cccc(OC)c1C.
What is the InChIKey of methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate?
The InChIKey is JSJHVRCVVRYHBY-PFONDFGASA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)9-21-15(17)14(16(18)20-5)12-7-6-8-13(19-4)11(12)3/h6-8H,1,9,17H2,2-5H3/b15-14-.
What are the key properties of methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate?
methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-(3-methoxy-2-methylphenyl)-3-(2-methylprop-2-enoxy)prop-2-enoate is sourced from PubChem (CID 143927564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).