ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate

C14H19NO2 — CID 97357628

IUPACethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@]1(C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-17-13(16)12-9-15-10-14(12,2)11-7-5-4-6-8-11/h4-8,12,15H,3,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyZZDBUIZTYKSKSH-OCCSQVGLSA-N
MW233.31 g/mol
LogP1.73
Rot. Bonds3

About ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate

ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate (PubChem CID 97357628) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
PubChem CID97357628
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC[C@@]1(C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-17-13(16)12-9-15-10-14(12,2)11-7-5-4-6-8-11/h4-8,12,15H,3,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyZZDBUIZTYKSKSH-OCCSQVGLSA-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 ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate (CID 97357628) is ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CNC[C@@]1(C)c1ccccc1.
What is the InChIKey of ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is ZZDBUIZTYKSKSH-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-17-13(16)12-9-15-10-14(12,2)11-7-5-4-6-8-11/h4-8,12,15H,3,9-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-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 ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97357628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).