methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate

C14H19NO2 — CID 129369498

IUPACmethyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
SMILESCCc1ccc([C@@H]2CNC[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C14H19NO2/c1-3-10-4-6-11(7-5-10)12-8-15-9-13(12)14(16)17-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyJCSGJWKPOAXMPM-STQMWFEESA-N
MW233.31 g/mol
LogP1.73
Rot. Bonds3

About methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate

methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate (PubChem CID 129369498) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
PubChem CID129369498
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
SMILESCCc1ccc([C@@H]2CNC[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C14H19NO2/c1-3-10-4-6-11(7-5-10)12-8-15-9-13(12)14(16)17-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyJCSGJWKPOAXMPM-STQMWFEESA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate (CID 129369498) is methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate is CCc1ccc([C@@H]2CNC[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is JCSGJWKPOAXMPM-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-4-6-11(7-5-10)12-8-15-9-13(12)14(16)17-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).