[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate

C19H25NO4 — CID 11301990

IUPAC[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccccc1CN(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-6-10-17(21)23-16-12-9-8-11-15(16)14-20(13-7-2)18(22)24-19(3,4)5/h6-9,11-12H,1-2,10,13-14H2,3-5H3
InChIKeyDDPGVVXRQUXTDX-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.09
Rot. Bonds7

About [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate

[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate (PubChem CID 11301990) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate.

Molecular Properties

Compound Name[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate
PubChem CID11301990
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccccc1CN(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-6-10-17(21)23-16-12-9-8-11-15(16)14-20(13-7-2)18(22)24-19(3,4)5/h6-9,11-12H,1-2,10,13-14H2,3-5H3
InChIKeyDDPGVVXRQUXTDX-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 132608817
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 39366816
(2-formylphenyl) but-3-enoate
CID 24823455
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
CID 171841242
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 102165684
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate?
The IUPAC name of [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate (CID 11301990) is [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate.
What is the SMILES notation for [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate?
The canonical SMILES for [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate is C=CCC(=O)Oc1ccccc1CN(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate?
The InChIKey is DDPGVVXRQUXTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-10-17(21)23-16-12-9-8-11-15(16)14-20(13-7-2)18(22)24-19(3,4)5/h6-9,11-12H,1-2,10,13-14H2,3-5H3.
What are the key properties of [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate?
[2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate has a molecular weight of 331.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]phenyl] but-3-enoate is sourced from PubChem (CID 11301990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).