methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate

C13H18N2O3 — CID 168694060

IUPACmethyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C2(C#N)CCCCC2)C1
InChIInChI=1S/C13H18N2O3/c1-18-12(17)10-7-11(16)15(8-10)13(9-14)5-3-2-4-6-13/h10H,2-8H2,1H3
InChIKeyPDMQBRPJAOLVNX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds2

About methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694060) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694060
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C2(C#N)CCCCC2)C1
InChIInChI=1S/C13H18N2O3/c1-18-12(17)10-7-11(16)15(8-10)13(9-14)5-3-2-4-6-13/h10H,2-8H2,1H3
InChIKeyPDMQBRPJAOLVNX-UHFFFAOYSA-N
XLogP1.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate (CID 168694060) is methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C2(C#N)CCCCC2)C1.
What is the InChIKey of methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PDMQBRPJAOLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-12(17)10-7-11(16)15(8-10)13(9-14)5-3-2-4-6-13/h10H,2-8H2,1H3.
What are the key properties of methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).