(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile

C17H25N5O — CID 100858845

IUPAC(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCCc1cnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1
InChIInChI=1S/C17H25N5O/c1-3-16-10-20-17(23-16)13-21(2)15-6-8-22(12-15)11-14(9-19)5-4-7-18/h10,14-15H,3-6,8,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyAFIDDIIXDNHACZ-HUUCEWRRSA-N
MW315.42 g/mol
LogP2.19
Rot. Bonds8

About (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile

(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile (PubChem CID 100858845) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
PubChem CID100858845
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCCc1cnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1
InChIInChI=1S/C17H25N5O/c1-3-16-10-20-17(23-16)13-21(2)15-6-8-22(12-15)11-14(9-19)5-4-7-18/h10,14-15H,3-6,8,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyAFIDDIIXDNHACZ-HUUCEWRRSA-N
XLogP2.19
TPSA80.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[methyl-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 71871797
(2R)-2-[[(3R)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97008172
N-[(3R)-1-[(2S)-2,4-dicyanobutyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 100871535
(2R)-2-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97074799
(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 98775213
2-[[3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 71928385
3-[[(3S)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
CID 96512219
2-[[(3R)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97008212
(2R)-2-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97011968
1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile
CID 97008199
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-N-[1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 71872509
(2R)-2-[[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 96524376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile (CID 100858845) is (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile is CCc1cnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1.
What is the InChIKey of (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The InChIKey is AFIDDIIXDNHACZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25N5O/c1-3-16-10-20-17(23-16)13-21(2)15-6-8-22(12-15)11-14(9-19)5-4-7-18/h10,14-15H,3-6,8,11-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile?
(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile has a molecular weight of 315.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 100858845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).