(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

C14H21NO3 — CID 54875957

IUPAC(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15-10-4-7-12(15)11-5-2-1-3-6-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+
InChIKeyVZWCQXCKSPGGBV-CMDGGOBGSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds3

About (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 54875957) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID54875957
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15-10-4-7-12(15)11-5-2-1-3-6-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+
InChIKeyVZWCQXCKSPGGBV-CMDGGOBGSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid (CID 54875957) is (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is VZWCQXCKSPGGBV-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(8-9-14(17)18)15-10-4-7-12(15)11-5-2-1-3-6-11/h8-9,11-12H,1-7,10H2,(H,17,18)/b9-8+.
What are the key properties of (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-cyclohexylpyrrolidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).