(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile

C18H32N4O2 — CID 99108556

IUPAC(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@@H](C)OCC2(C)C)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)16(10-19)20-6-8-21(9-7-20)17(23)12-22-11-15(3)24-13-18(22,4)5/h14-16H,6-9,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyKIXUVRMMBKZSCS-HZPDHXFCSA-N
MW336.48 g/mol
LogP1.18
Rot. Bonds4

About (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile (PubChem CID 99108556) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
PubChem CID99108556
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@@H](C)OCC2(C)C)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)16(10-19)20-6-8-21(9-7-20)17(23)12-22-11-15(3)24-13-18(22,4)5/h14-16H,6-9,11-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyKIXUVRMMBKZSCS-HZPDHXFCSA-N
XLogP1.18
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
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(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
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2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75470809
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(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
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3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
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(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
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(2R)-2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile
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(2R)-3-methyl-2-[4-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile (CID 99108556) is (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)CN2C[C@@H](C)OCC2(C)C)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is KIXUVRMMBKZSCS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14(2)16(10-19)20-6-8-21(9-7-20)17(23)12-22-11-15(3)24-13-18(22,4)5/h14-16H,6-9,11-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 336.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 99108556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).