(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H17NO4 — CID 68935196

IUPAC(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)OC(=O)/C(C#N)=C/C1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H17NO4/c1-7(2)18-12(17)8(6-14)5-9-10(11(15)16)13(9,3)4/h5,7,9-10H,1-4H3,(H,15,16)/b8-5+/t9?,10-/m0/s1
InChIKeyNZORMUXOZMITEA-SMSWQDHMSA-N
MW251.28 g/mol
LogP1.74
Rot. Bonds4

About (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 68935196) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID68935196
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)OC(=O)/C(C#N)=C/C1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H17NO4/c1-7(2)18-12(17)8(6-14)5-9-10(11(15)16)13(9,3)4/h5,7,9-10H,1-4H3,(H,15,16)/b8-5+/t9?,10-/m0/s1
InChIKeyNZORMUXOZMITEA-SMSWQDHMSA-N
XLogP1.74
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 68935196) is (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)OC(=O)/C(C#N)=C/C1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NZORMUXOZMITEA-SMSWQDHMSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)18-12(17)8(6-14)5-9-10(11(15)16)13(9,3)4/h5,7,9-10H,1-4H3,(H,15,16)/b8-5+/t9?,10-/m0/s1.
What are the key properties of (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
(1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68935196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).