[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate

C19H27NO4 — CID 135035866

IUPAC[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate
SMILESC=C(CN(OC(=O)C(C)(C)C)C(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H27NO4/c1-7-23-17(21)14(2)13-20(24-18(22)19(4,5)6)15(3)16-11-9-8-10-12-16/h8-12,15H,2,7,13H2,1,3-6H3
InChIKeyHIQIAMXGXKLTSH-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.67
Rot. Bonds7

About [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate

[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate (PubChem CID 135035866) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate
PubChem CID135035866
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate
SMILESC=C(CN(OC(=O)C(C)(C)C)C(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H27NO4/c1-7-23-17(21)14(2)13-20(24-18(22)19(4,5)6)15(3)16-11-9-8-10-12-16/h8-12,15H,2,7,13H2,1,3-6H3
InChIKeyHIQIAMXGXKLTSH-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
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ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
CID 135045197
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate (CID 135035866) is [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate is C=C(CN(OC(=O)C(C)(C)C)C(C)c1ccccc1)C(=O)OCC.
What is the InChIKey of [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate?
The InChIKey is HIQIAMXGXKLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-7-23-17(21)14(2)13-20(24-18(22)19(4,5)6)15(3)16-11-9-8-10-12-16/h8-12,15H,2,7,13H2,1,3-6H3.
What are the key properties of [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate?
[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate has a molecular weight of 333.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 135035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).