[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate

C15H19NO4 — CID 175015821

IUPAC[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](C)NC(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C15H19NO4/c1-5-14(17)19-9-12(4)16-15(18)20-13-7-10(2)6-11(3)8-13/h5-8,12H,1,9H2,2-4H3,(H,16,18)/t12-/m1/s1
InChIKeyRKCFECGUZLPSBY-GFCCVEGCSA-N
MW277.32 g/mol
LogP2.51
Rot. Bonds5

About [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate

[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate (PubChem CID 175015821) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate
PubChem CID175015821
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](C)NC(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C15H19NO4/c1-5-14(17)19-9-12(4)16-15(18)20-13-7-10(2)6-11(3)8-13/h5-8,12H,1,9H2,2-4H3,(H,16,18)/t12-/m1/s1
InChIKeyRKCFECGUZLPSBY-GFCCVEGCSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.51
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

(3,5-dimethylphenyl) N-propan-2-ylcarbamate
CID 54452790
[3-methyl-5-(2-methylpropyl)phenyl] prop-2-enoate
CID 121334762
2-(ethylamino)propyl prop-2-enoate
CID 57196832
phenyl N-pent-4-en-2-ylcarbamate
CID 115631343
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate
CID 122555555
(3,5-dimethylphenyl) N-prop-1-enylcarbamate
CID 71409237
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
CID 123206070
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
bis(3,5-dimethylphenyl) 2-methylidenebutanedioate
CID 101052640

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate?
The IUPAC name of [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate (CID 175015821) is [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate.
What is the SMILES notation for [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate?
The canonical SMILES for [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate is C=CC(=O)OC[C@@H](C)NC(=O)Oc1cc(C)cc(C)c1.
What is the InChIKey of [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate?
The InChIKey is RKCFECGUZLPSBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-14(17)19-9-12(4)16-15(18)20-13-7-10(2)6-11(3)8-13/h5-8,12H,1,9H2,2-4H3,(H,16,18)/t12-/m1/s1.
What are the key properties of [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate?
[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate is sourced from PubChem (CID 175015821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).