1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

C12H16N2O3 — CID 168691307

IUPAC1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#CC1(N2CC(C(=O)O)CC2=O)CCCCC1
InChIInChI=1S/C12H16N2O3/c13-8-12(4-2-1-3-5-12)14-7-9(11(16)17)6-10(14)15/h9H,1-7H2,(H,16,17)
InChIKeyDBYJVSROHZBLEF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds2

About 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691307) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691307
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#CC1(N2CC(C(=O)O)CC2=O)CCCCC1
InChIInChI=1S/C12H16N2O3/c13-8-12(4-2-1-3-5-12)14-7-9(11(16)17)6-10(14)15/h9H,1-7H2,(H,16,17)
InChIKeyDBYJVSROHZBLEF-UHFFFAOYSA-N
XLogP1.15
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691307) is 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid is N#CC1(N2CC(C(=O)O)CC2=O)CCCCC1.
What is the InChIKey of 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DBYJVSROHZBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-8-12(4-2-1-3-5-12)14-7-9(11(16)17)6-10(14)15/h9H,1-7H2,(H,16,17).
What are the key properties of 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).