(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C18H32N4O2 — CID 100903636

IUPAC(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@H]2C[C@H](C)O)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)17(12-19)20-7-9-21(10-8-20)18(24)13-22-6-4-5-16(22)11-15(3)23/h14-17,23H,4-11,13H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyMBZVZEQGMPFCBX-ULQDDVLXSA-N
MW336.48 g/mol
LogP0.91
Rot. Bonds6

About (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 100903636) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID100903636
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@H]2C[C@H](C)O)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)17(12-19)20-7-9-21(10-8-20)18(24)13-22-6-4-5-16(22)11-15(3)23/h14-17,23H,4-11,13H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyMBZVZEQGMPFCBX-ULQDDVLXSA-N
XLogP0.91
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-hydroxypropyl)azepan-1-yl]-1-morpholin-4-ylethanone
CID 114338646
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75470809
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
CID 99108556
N-(2-cyanoethyl)-2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 113321912
(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97126232
(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile
CID 98569972
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azetidin-1-yl)ethanone
CID 82505741
ethyl 2-[2-(2-hydroxypropyl)piperidin-1-yl]acetate
CID 114338113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 100903636) is (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@H]2C[C@H](C)O)CC1.
What is the InChIKey of (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is MBZVZEQGMPFCBX-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14(2)17(12-19)20-7-9-21(10-8-20)18(24)13-22-6-4-5-16(22)11-15(3)23/h14-17,23H,4-11,13H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 336.48 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 100903636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).