2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile

C16H21ClN2O — CID 59273048

IUPAC2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(Cl)c2C)CC[C@@]1(O)CC
InChIInChI=1S/C16H21ClN2O/c1-4-14-16(20,5-2)8-9-19(14)13-7-6-12(10-18)15(17)11(13)3/h6-7,14,20H,4-5,8-9H2,1-3H3/t14-,16-/m0/s1
InChIKeyMQUDYBTZFAAUMA-HOCLYGCPSA-N
MW292.81 g/mol
LogP3.65
Rot. Bonds3

About 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 59273048) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID59273048
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCC[C@@H]1N(c2ccc(C#N)c(Cl)c2C)CC[C@@]1(O)CC
InChIInChI=1S/C16H21ClN2O/c1-4-14-16(20,5-2)8-9-19(14)13-7-6-12(10-18)15(17)11(13)3/h6-7,14,20H,4-5,8-9H2,1-3H3/t14-,16-/m0/s1
InChIKeyMQUDYBTZFAAUMA-HOCLYGCPSA-N
XLogP3.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610989
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610988
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
CID 59511948
2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534
2-chloro-3-methyl-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483293
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 118462010
2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990163
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile (CID 59273048) is 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile is CC[C@@H]1N(c2ccc(C#N)c(Cl)c2C)CC[C@@]1(O)CC.
What is the InChIKey of 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is MQUDYBTZFAAUMA-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-14-16(20,5-2)8-9-19(14)13-7-6-12(10-18)15(17)11(13)3/h6-7,14,20H,4-5,8-9H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 292.81 g/mol, XLogP of 3.65, 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,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59273048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).