tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate

C17H22ClNO2 — CID 89460146

IUPACtert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(\CC1CC1)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)10-13(8-11-4-5-11)12-6-7-14(18)15(19)9-12/h6-7,9-11H,4-5,8,19H2,1-3H3/b13-10+
InChIKeyAXUPYVKNSVJAMF-JLHYYAGUSA-N
MW307.82 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate

tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate (PubChem CID 89460146) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
PubChem CID89460146
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nametert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(\CC1CC1)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)10-13(8-11-4-5-11)12-6-7-14(18)15(19)9-12/h6-7,9-11H,4-5,8,19H2,1-3H3/b13-10+
InChIKeyAXUPYVKNSVJAMF-JLHYYAGUSA-N
XLogP4.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid
CID 123511490
tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate
CID 123332390
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
3-amino-4-chloro-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63955717
3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
CID 123847199
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate (CID 89460146) is tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate is CC(C)(C)OC(=O)/C=C(\CC1CC1)c1ccc(Cl)c(N)c1.
What is the InChIKey of tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate?
The InChIKey is AXUPYVKNSVJAMF-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)10-13(8-11-4-5-11)12-6-7-14(18)15(19)9-12/h6-7,9-11H,4-5,8,19H2,1-3H3/b13-10+.
What are the key properties of tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate?
tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate has a molecular weight of 307.82 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate is sourced from PubChem (CID 89460146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).