tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate

C17H24ClNO3 — CID 123332390

IUPACtert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate
SMILESCOC(C)(C)C(=CC(=O)OC(C)(C)C)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)22-15(20)10-12(17(4,5)21-6)11-7-8-13(18)14(19)9-11/h7-10H,19H2,1-6H3
InChIKeyLISQPYHRPMPTDT-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate

tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate (PubChem CID 123332390) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate
PubChem CID123332390
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate
SMILESCOC(C)(C)C(=CC(=O)OC(C)(C)C)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)22-15(20)10-12(17(4,5)21-6)11-7-8-13(18)14(19)9-11/h7-10H,19H2,1-6H3
InChIKeyLISQPYHRPMPTDT-UHFFFAOYSA-N
XLogP4.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 125497128
tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 89460146
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
3-amino-4-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758273
1-(3,4-dichlorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79198318
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457643
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
CID 123847199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate?
The IUPAC name of tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate (CID 123332390) is tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate.
What is the SMILES notation for tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate?
The canonical SMILES for tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate is COC(C)(C)C(=CC(=O)OC(C)(C)C)c1ccc(Cl)c(N)c1.
What is the InChIKey of tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate?
The InChIKey is LISQPYHRPMPTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-16(2,3)22-15(20)10-12(17(4,5)21-6)11-7-8-13(18)14(19)9-11/h7-10H,19H2,1-6H3.
What are the key properties of tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate?
tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate has a molecular weight of 325.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate is sourced from PubChem (CID 123332390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).