dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate

C17H21NO4 — CID 59771183

IUPACdimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(N)c(C2=CCCCC2)c1
InChIInChI=1S/C17H21NO4/c1-21-16(19)15(17(20)22-2)12-8-9-14(18)13(10-12)11-6-4-3-5-7-11/h6,8-10,15H,3-5,7,18H2,1-2H3
InChIKeyDAVLBUJNJOCTGC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.66
Rot. Bonds4

About dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate

dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate (PubChem CID 59771183) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate
PubChem CID59771183
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(N)c(C2=CCCCC2)c1
InChIInChI=1S/C17H21NO4/c1-21-16(19)15(17(20)22-2)12-8-9-14(18)13(10-12)11-6-4-3-5-7-11/h6,8-10,15H,3-5,7,18H2,1-2H3
InChIKeyDAVLBUJNJOCTGC-UHFFFAOYSA-N
XLogP2.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate?
The IUPAC name of dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate (CID 59771183) is dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate is COC(=O)C(C(=O)OC)c1ccc(N)c(C2=CCCCC2)c1.
What is the InChIKey of dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate?
The InChIKey is DAVLBUJNJOCTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)15(17(20)22-2)12-8-9-14(18)13(10-12)11-6-4-3-5-7-11/h6,8-10,15H,3-5,7,18H2,1-2H3.
What are the key properties of dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate?
dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate has a molecular weight of 303.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-amino-3-(cyclohexen-1-yl)phenyl]propanedioate is sourced from PubChem (CID 59771183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).