(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C17H22FNO4 — CID 68861815

IUPAC(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCC1N(C(=O)OCc2ccccc2)C[C@H](CF)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H22FNO4/c1-3-14-17(2,15(20)21)13(9-18)10-19(14)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,20,21)/t13-,14?,17+/m0/s1
InChIKeySAPSZXRYHWWZRN-BHVXPOTESA-N
MW323.36 g/mol
LogP3.09
Rot. Bonds5

About (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 68861815) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID68861815
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCCC1N(C(=O)OCc2ccccc2)C[C@H](CF)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H22FNO4/c1-3-14-17(2,15(20)21)13(9-18)10-19(14)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,20,21)/t13-,14?,17+/m0/s1
InChIKeySAPSZXRYHWWZRN-BHVXPOTESA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 68861815) is (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CCC1N(C(=O)OCc2ccccc2)C[C@H](CF)[C@@]1(C)C(=O)O.
What is the InChIKey of (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is SAPSZXRYHWWZRN-BHVXPOTESA-N. The full InChI is InChI=1S/C17H22FNO4/c1-3-14-17(2,15(20)21)13(9-18)10-19(14)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,20,21)/t13-,14?,17+/m0/s1.
What are the key properties of (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68861815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).