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

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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).