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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Related Compounds

4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(3-fluorophenyl)morpholine
CID 86795528
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
3-[(2R)-4-(1-prop-2-enylcyclobutanecarbonyl)morpholin-2-yl]benzonitrile
CID 124887188
(2R)-N-[(3-cyanophenyl)methyl]-2-(3-hydroxyphenyl)morpholine-4-carboxamide
CID 129393763
4-cyano-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892547
4-[2-hydroxy-3-(2-phenylmorpholin-4-yl)propoxy]benzonitrile
CID 110885577
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741803
3-[(2R)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741802
3-[(2S)-4-[1-(2-methoxyethyl)pyrazole-3-carbonyl]morpholin-2-yl]benzonitrile
CID 124741580

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).