methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate

C15H20ClNO2 — CID 83981420

IUPACmethyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-11(15(18)19-2)9-12-7-8-17(10-12)14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeySFBFXAQSGJJNSX-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate

methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate (PubChem CID 83981420) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
PubChem CID83981420
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-11(15(18)19-2)9-12-7-8-17(10-12)14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeySFBFXAQSGJJNSX-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate (CID 83981420) is methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate is COC(=O)C(C)CC1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The InChIKey is SFBFXAQSGJJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(15(18)19-2)9-12-7-8-17(10-12)14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate?
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate has a molecular weight of 281.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 83981420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).