tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate

C29H38Cl4N2O6 — CID 160936553

IUPACtert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1.COC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO4.C13H17Cl2NO2/c1-16(2,3)23-14(20)7-8-19(10-15(21)22-4)11-5-6-12(17)13(18)9-11;1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,16H,6-7H2,1-3H3
InChIKeySTYLFLRRKCAMPS-UHFFFAOYSA-N
MW652.44 g/mol
LogP7.84
Rot. Bonds10

About tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate

tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate (PubChem CID 160936553) has the molecular formula C29H38Cl4N2O6 and a molecular weight of 652.44 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
PubChem CID160936553
Molecular FormulaC29H38Cl4N2O6
Molecular Weight652.44 g/mol
Exact Mass650.15
IUPAC Nametert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1.COC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO4.C13H17Cl2NO2/c1-16(2,3)23-14(20)7-8-19(10-15(21)22-4)11-5-6-12(17)13(18)9-11;1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,16H,6-7H2,1-3H3
InChIKeySTYLFLRRKCAMPS-UHFFFAOYSA-N
XLogP7.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.44
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate?
The IUPAC name of tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate (CID 160936553) is tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate?
The canonical SMILES for tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate is CC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1.COC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate?
The InChIKey is STYLFLRRKCAMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO4.C13H17Cl2NO2/c1-16(2,3)23-14(20)7-8-19(10-15(21)22-4)11-5-6-12(17)13(18)9-11;1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h5-6,9H,7-8,10H2,1-4H3;4-5,8,16H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate?
tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate has a molecular weight of 652.44 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate is sourced from PubChem (CID 160936553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).