4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile

C13H20N2O3 — CID 78954933

IUPAC4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CCC2CCCCO2)CCO1
InChIInChI=1S/C13H20N2O3/c14-9-12-10-15(6-8-18-12)13(16)5-4-11-3-1-2-7-17-11/h11-12H,1-8,10H2
InChIKeyVDGAERPQCCONNS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.09
Rot. Bonds3

About 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile

4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile (PubChem CID 78954933) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
PubChem CID78954933
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CCC2CCCCO2)CCO1
InChIInChI=1S/C13H20N2O3/c14-9-12-10-15(6-8-18-12)13(16)5-4-11-3-1-2-7-17-11/h11-12H,1-8,10H2
InChIKeyVDGAERPQCCONNS-UHFFFAOYSA-N
XLogP1.09
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyclopentylpropanoyl)morpholine-2-carbonitrile
CID 78945630
2-[(2R)-4-[3-[(2R)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515315
2-[(2R)-4-[3-[(2S)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515314
1-[3-(oxan-2-yl)propanoyl]piperazine-2-carbonitrile
CID 79085472
2-[(2S)-4-[3-[(2S)-oxolan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515387
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 80667375
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
4-[3-(methylamino)propanoyl]morpholine-2-carbonitrile
CID 79674939
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 102961397
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
4-(oxan-2-ylmethyl)morpholine-2-carbonitrile
CID 112734106

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile (CID 78954933) is 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile is N#CC1CN(C(=O)CCC2CCCCO2)CCO1.
What is the InChIKey of 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile?
The InChIKey is VDGAERPQCCONNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-9-12-10-15(6-8-18-12)13(16)5-4-11-3-1-2-7-17-11/h11-12H,1-8,10H2.
What are the key properties of 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile?
4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile has a molecular weight of 252.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-2-yl)propanoyl]morpholine-2-carbonitrile is sourced from PubChem (CID 78954933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).