methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate

C16H19ClN2O2 — CID 170958300

IUPACmethyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCC(C)C1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H19ClN2O2/c1-11-3-4-19(9-11)10-15(16(20)21-2)13-5-12(8-18)6-14(17)7-13/h5-7,11,15H,3-4,9-10H2,1-2H3
InChIKeyBHZPUSGGCICZAA-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate

methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate (PubChem CID 170958300) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate
PubChem CID170958300
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCC(C)C1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H19ClN2O2/c1-11-3-4-19(9-11)10-15(16(20)21-2)13-5-12(8-18)6-14(17)7-13/h5-7,11,15H,3-4,9-10H2,1-2H3
InChIKeyBHZPUSGGCICZAA-UHFFFAOYSA-N
XLogP2.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate?
The IUPAC name of methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate (CID 170958300) is methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate is COC(=O)C(CN1CCC(C)C1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate?
The InChIKey is BHZPUSGGCICZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11-3-4-19(9-11)10-15(16(20)21-2)13-5-12(8-18)6-14(17)7-13/h5-7,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate?
methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate has a molecular weight of 306.79 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 170958300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).