3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H25N3O2 — CID 95290966

IUPAC3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C19H25N3O2/c1-14(24-16-7-3-6-15(12-16)13-20)19(23)22-11-5-9-18(22)17-8-4-10-21(17)2/h3,6-7,12,14,17-18H,4-5,8-11H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyGJDJNTHQLJKYRY-WBAXXEDZSA-N
MW327.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95290966) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95290966
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1[C@@H]1CCCN1C
InChIInChI=1S/C19H25N3O2/c1-14(24-16-7-3-6-15(12-16)13-20)19(23)22-11-5-9-18(22)17-8-4-10-21(17)2/h3,6-7,12,14,17-18H,4-5,8-11H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyGJDJNTHQLJKYRY-WBAXXEDZSA-N
XLogP2.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
CID 94199628
2-(3-acetylphenoxy)-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 122151886
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 95290966) is 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1[C@@H]1CCCN1C.
What is the InChIKey of 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is GJDJNTHQLJKYRY-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(24-16-7-3-6-15(12-16)13-20)19(23)22-11-5-9-18(22)17-8-4-10-21(17)2/h3,6-7,12,14,17-18H,4-5,8-11H2,1-2H3/t14-,17-,18-/m0/s1.
What are the key properties of 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95290966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).