1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile

C12H18N2O2 — CID 112706286

IUPAC1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CCC(CO)C2)C1
InChIInChI=1S/C12H18N2O2/c1-9-4-12(5-9,8-13)11(16)14-3-2-10(6-14)7-15/h9-10,15H,2-7H2,1H3
InChIKeyWIURCKIMWGPXQU-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.77
Rot. Bonds2

About 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile

1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile (PubChem CID 112706286) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
PubChem CID112706286
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CCC(CO)C2)C1
InChIInChI=1S/C12H18N2O2/c1-9-4-12(5-9,8-13)11(16)14-3-2-10(6-14)7-15/h9-10,15H,2-7H2,1H3
InChIKeyWIURCKIMWGPXQU-UHFFFAOYSA-N
XLogP0.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile (CID 112706286) is 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile is CC1CC(C#N)(C(=O)N2CCC(CO)C2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile?
The InChIKey is WIURCKIMWGPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-4-12(5-9,8-13)11(16)14-3-2-10(6-14)7-15/h9-10,15H,2-7H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile?
1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 112706286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).