tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate

C15H15Cl2NO3 — CID 87800312

IUPACtert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate
SMILESC#Cc1cccc(NC(=O)C(Cl)(Cl)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H15Cl2NO3/c1-5-10-7-6-8-11(9-10)18-12(19)15(16,17)13(20)21-14(2,3)4/h1,6-9H,2-4H3,(H,18,19)
InChIKeyGVQHRLGNHJMOJK-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate

tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate (PubChem CID 87800312) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate
PubChem CID87800312
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Nametert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate
SMILESC#Cc1cccc(NC(=O)C(Cl)(Cl)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H15Cl2NO3/c1-5-10-7-6-8-11(9-10)18-12(19)15(16,17)13(20)21-14(2,3)4/h1,6-9H,2-4H3,(H,18,19)
InChIKeyGVQHRLGNHJMOJK-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-ethynylphenyl)-2-methylpentanamide
CID 60847163
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
tert-butyl 3-ethynylbenzoate
CID 71743555
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate?
The IUPAC name of tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate (CID 87800312) is tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate is C#Cc1cccc(NC(=O)C(Cl)(Cl)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate?
The InChIKey is GVQHRLGNHJMOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-5-10-7-6-8-11(9-10)18-12(19)15(16,17)13(20)21-14(2,3)4/h1,6-9H,2-4H3,(H,18,19).
What are the key properties of tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate?
tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate has a molecular weight of 328.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dichloro-3-(3-ethynylanilino)-3-oxopropanoate is sourced from PubChem (CID 87800312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).