3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile

C16H20N2O3 — CID 124888664

IUPAC3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CN(CCC3OCCO3)CCO2)c1
InChIInChI=1S/C16H20N2O3/c17-11-13-2-1-3-14(10-13)15-12-18(6-7-19-15)5-4-16-20-8-9-21-16/h1-3,10,15-16H,4-9,12H2/t15-/m1/s1
InChIKeyLRMBOCWCOZJDHF-OAHLLOKOSA-N
MW288.35 g/mol
LogP1.69
Rot. Bonds4

About 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile

3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile (PubChem CID 124888664) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile
PubChem CID124888664
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CN(CCC3OCCO3)CCO2)c1
InChIInChI=1S/C16H20N2O3/c17-11-13-2-1-3-14(10-13)15-12-18(6-7-19-15)5-4-16-20-8-9-21-16/h1-3,10,15-16H,4-9,12H2/t15-/m1/s1
InChIKeyLRMBOCWCOZJDHF-OAHLLOKOSA-N
XLogP1.69
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile (CID 124888664) is 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile is N#Cc1cccc([C@H]2CN(CCC3OCCO3)CCO2)c1.
What is the InChIKey of 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile?
The InChIKey is LRMBOCWCOZJDHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-11-13-2-1-3-14(10-13)15-12-18(6-7-19-15)5-4-16-20-8-9-21-16/h1-3,10,15-16H,4-9,12H2/t15-/m1/s1.
What are the key properties of 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile?
3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile is sourced from PubChem (CID 124888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).