(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine

C13H19NO — CID 58171822

IUPAC(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine
SMILESCCOC[C@H]1CNC[C@@H]1c1ccccc1
InChIInChI=1S/C13H19NO/c1-2-15-10-12-8-14-9-13(12)11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyMBEOOBMRNBZPFP-CHWSQXEVSA-N
MW205.30 g/mol
LogP2.03
Rot. Bonds4

About (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine

(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine (PubChem CID 58171822) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine
PubChem CID58171822
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine
SMILESCCOC[C@H]1CNC[C@@H]1c1ccccc1
InChIInChI=1S/C13H19NO/c1-2-15-10-12-8-14-9-13(12)11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyMBEOOBMRNBZPFP-CHWSQXEVSA-N
XLogP2.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine?
The IUPAC name of (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine (CID 58171822) is (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine.
What is the SMILES notation for (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine?
The canonical SMILES for (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine is CCOC[C@H]1CNC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine?
The InChIKey is MBEOOBMRNBZPFP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-15-10-12-8-14-9-13(12)11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine?
(3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine has a molecular weight of 205.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(ethoxymethyl)-4-phenylpyrrolidine is sourced from PubChem (CID 58171822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).