1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile

C12H18N2O2 — CID 102780761

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC1CCN(C(=O)C2(C#N)CCC2)C1CO
InChIInChI=1S/C12H18N2O2/c1-9-3-6-14(10(9)7-15)11(16)12(8-13)4-2-5-12/h9-10,15H,2-7H2,1H3
InChIKeyRYPJDQWHGVBVNH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.91
Rot. Bonds2

About 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile

1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 102780761) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID102780761
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC1CCN(C(=O)C2(C#N)CCC2)C1CO
InChIInChI=1S/C12H18N2O2/c1-9-3-6-14(10(9)7-15)11(16)12(8-13)4-2-5-12/h9-10,15H,2-7H2,1H3
InChIKeyRYPJDQWHGVBVNH-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 102780745
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 102780747
1-(2,3-dimethylpiperidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 79005828
1-(2,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 62331229
[1-(aminomethyl)cyclopropyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102778470
1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114011856
1-(2-methylpiperidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 61459107
1-[2-(2-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 80598710
1-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 80592692
2-(cyclopropylmethylamino)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102780606
(3-ethylpiperidin-3-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102780497
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 102784452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile (CID 102780761) is 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile is CC1CCN(C(=O)C2(C#N)CCC2)C1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is RYPJDQWHGVBVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-3-6-14(10(9)7-15)11(16)12(8-13)4-2-5-12/h9-10,15H,2-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile?
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 102780761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).