(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile

C17H20ClN3 — CID 95173039

IUPAC(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CN1CCC[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN3/c18-17-8-2-1-6-15(17)11-16-7-4-10-21(16)13-14(12-20)5-3-9-19/h1-2,6,8,14,16H,3-5,7,10-11,13H2/t14-,16-/m0/s1
InChIKeyLZTUMJFRIOUXTJ-HOCLYGCPSA-N
MW301.82 g/mol
LogP3.79
Rot. Bonds6

About (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile

(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile (PubChem CID 95173039) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
PubChem CID95173039
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CN1CCC[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN3/c18-17-8-2-1-6-15(17)11-16-7-4-10-21(16)13-14(12-20)5-3-9-19/h1-2,6,8,14,16H,3-5,7,10-11,13H2/t14-,16-/m0/s1
InChIKeyLZTUMJFRIOUXTJ-HOCLYGCPSA-N
XLogP3.79
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile (CID 95173039) is (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile is N#CCC[C@@H](C#N)CN1CCC[C@H]1Cc1ccccc1Cl.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile?
The InChIKey is LZTUMJFRIOUXTJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-17-8-2-1-6-15(17)11-16-7-4-10-21(16)13-14(12-20)5-3-9-19/h1-2,6,8,14,16H,3-5,7,10-11,13H2/t14-,16-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile?
(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile has a molecular weight of 301.82 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 95173039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).