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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Related Compounds

3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile
CID 170958049
3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170957961
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
CID 117243277
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
CID 131150462
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropanoate
CID 115965519
3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
CID 170958113
methyl 3-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64564821
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824

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).