methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate

C13H16ClNO2 — CID 42576017

IUPACmethyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)9-15-8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyHUASDZHTZUTIIK-GFCCVEGCSA-N
MW253.73 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate

methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate (PubChem CID 42576017) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate
PubChem CID42576017
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)9-15-8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyHUASDZHTZUTIIK-GFCCVEGCSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate (CID 42576017) is methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate is COC(=O)CN1CCC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate?
The InChIKey is HUASDZHTZUTIIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13(16)9-15-8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate?
methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate has a molecular weight of 253.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 42576017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).