2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile

C17H21ClN2O — CID 59273008

IUPAC2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21ClN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeyAYLHQZSJBFHXJK-DLBZAZTESA-N
MW304.82 g/mol
LogP3.59
Rot. Bonds3

About 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile

2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 59273008) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID59273008
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21ClN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeyAYLHQZSJBFHXJK-DLBZAZTESA-N
XLogP3.59
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile (CID 59273008) is 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile is CC(C)[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)C1CC1.
What is the InChIKey of 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is AYLHQZSJBFHXJK-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11(2)16-17(21,13-4-5-13)7-8-20(16)14-6-3-12(10-19)15(18)9-14/h3,6,9,11,13,16,21H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 304.82 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59273008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).