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

C13H16ClNO2 — CID 89141548

IUPACtert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,15H2,1-3H3/b7-5+
InChIKeyCXUUGJXVXDEEKD-FNORWQNLSA-N
MW253.73 g/mol
LogP3.28
Rot. Bonds2

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

tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate (PubChem CID 89141548) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
PubChem CID89141548
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,15H2,1-3H3/b7-5+
InChIKeyCXUUGJXVXDEEKD-FNORWQNLSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.28
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'}

Analyze tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
CID 126744440
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl 3-(3-amino-4-chlorophenyl)-4-methoxy-4-methylpent-2-enoate
CID 123332390
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate (CID 89141548) is tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(Cl)c(N)c1.
What is the InChIKey of tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate?
The InChIKey is CXUUGJXVXDEEKD-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,15H2,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate?
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate has a molecular weight of 253.73 g/mol, XLogP of 3.28, 2 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)prop-2-enoate is sourced from PubChem (CID 89141548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).