(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate

C17H20ClNO6 — CID 70980846

IUPAC(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
SMILESCNCC1CC1(C(=O)OC)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO2.C4H4O4/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14;5-3(6)1-2-4(7)8/h3-6,9,15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVFWYCCVPULMTOW-WLHGVMLRSA-N
MW369.80 g/mol
LogP1.70
Rot. Bonds6

About (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate

(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate (PubChem CID 70980846) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
PubChem CID70980846
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Name(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
SMILESCNCC1CC1(C(=O)OC)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO2.C4H4O4/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14;5-3(6)1-2-4(7)8/h3-6,9,15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVFWYCCVPULMTOW-WLHGVMLRSA-N
XLogP1.70
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate (CID 70980846) is (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate is CNCC1CC1(C(=O)OC)c1ccccc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The InChIKey is VFWYCCVPULMTOW-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H16ClNO2.C4H4O4/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14;5-3(6)1-2-4(7)8/h3-6,9,15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70980846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).