3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile

C10H16N2O — CID 58394899

IUPAC3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O/c1-10(2,3)8-6-12(7-8)9(13)4-5-11/h8H,4,6-7H2,1-3H3
InChIKeyKXOFVNQBXINEGG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.40
Rot. Bonds1

About 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile

3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile (PubChem CID 58394899) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
PubChem CID58394899
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O/c1-10(2,3)8-6-12(7-8)9(13)4-5-11/h8H,4,6-7H2,1-3H3
InChIKeyKXOFVNQBXINEGG-UHFFFAOYSA-N
XLogP1.40
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
3-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropanenitrile
CID 129499996
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 121202677
3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
CID 130659310
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
CID 104919327
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile (CID 58394899) is 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile is CC(C)(C)C1CN(C(=O)CC#N)C1.
What is the InChIKey of 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile?
The InChIKey is KXOFVNQBXINEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(2,3)8-6-12(7-8)9(13)4-5-11/h8H,4,6-7H2,1-3H3.
What are the key properties of 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile?
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 58394899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).