(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile

C19H32N4O2 — CID 98569972

IUPAC(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOCC23CCCC3)CC1
InChIInChI=1S/C19H32N4O2/c1-16(2)17(13-20)21-7-9-22(10-8-21)18(24)14-23-11-12-25-15-19(23)5-3-4-6-19/h16-17H,3-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyLDMRUDMECYPCKC-QGZVFWFLSA-N
MW348.49 g/mol
LogP1.32
Rot. Bonds4

About (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 98569972) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile
PubChem CID98569972
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOCC23CCCC3)CC1
InChIInChI=1S/C19H32N4O2/c1-16(2)17(13-20)21-7-9-22(10-8-21)18(24)14-23-11-12-25-15-19(23)5-3-4-6-19/h16-17H,3-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyLDMRUDMECYPCKC-QGZVFWFLSA-N
XLogP1.32
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
CID 99108556
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
1-(2-methylpiperidin-1-yl)-2-(9-oxa-6-azaspiro[4.5]decan-6-yl)ethanone
CID 127687052
(2R)-3-methyl-2-morpholin-4-ylbutanenitrile
CID 92787269
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
(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
(2S)-N-(1-cyanocyclohexyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propanamide
CID 30172737
(2R)-2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97051175
2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733870

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile (CID 98569972) is (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOCC23CCCC3)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is LDMRUDMECYPCKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-16(2)17(13-20)21-7-9-22(10-8-21)18(24)14-23-11-12-25-15-19(23)5-3-4-6-19/h16-17H,3-12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 348.49 g/mol, XLogP of 1.32, 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-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 98569972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).