3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile

C11H18N2O2 — CID 129498157

IUPAC3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCCOC[C@H]1CN(C(=O)CC#N)C[C@H]1C
InChIInChI=1S/C11H18N2O2/c1-3-15-8-10-7-13(6-9(10)2)11(14)4-5-12/h9-10H,3-4,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyHTSSXDQFWICGKB-NXEZZACHSA-N
MW210.28 g/mol
LogP1.03
Rot. Bonds4

About 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 129498157) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID129498157
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCCOC[C@H]1CN(C(=O)CC#N)C[C@H]1C
InChIInChI=1S/C11H18N2O2/c1-3-15-8-10-7-13(6-9(10)2)11(14)4-5-12/h9-10H,3-4,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyHTSSXDQFWICGKB-NXEZZACHSA-N
XLogP1.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
[(3S,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 129499600
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
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
[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
CID 70922025
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 121202677
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile (CID 129498157) is 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile is CCOC[C@H]1CN(C(=O)CC#N)C[C@H]1C.
What is the InChIKey of 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is HTSSXDQFWICGKB-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-15-8-10-7-13(6-9(10)2)11(14)4-5-12/h9-10H,3-4,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 210.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129498157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).