methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate

C15H21FN2O3S — CID 96566595

IUPACmethyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)NC[C@@H](C)Cc2cccs2)C1
InChIInChI=1S/C15H21FN2O3S/c1-11(8-12-4-3-7-22-12)9-17-14(20)18-6-5-15(16,10-18)13(19)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,17,20)/t11-,15+/m0/s1
InChIKeyJSPBWJIGYGYJOV-XHDPSFHLSA-N
MW328.41 g/mol
LogP2.22
Rot. Bonds5

About methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate

methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 96566595) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID96566595
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Namemethyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)NC[C@@H](C)Cc2cccs2)C1
InChIInChI=1S/C15H21FN2O3S/c1-11(8-12-4-3-7-22-12)9-17-14(20)18-6-5-15(16,10-18)13(19)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,17,20)/t11-,15+/m0/s1
InChIKeyJSPBWJIGYGYJOV-XHDPSFHLSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate 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 methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate (CID 96566595) is methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CCN(C(=O)NC[C@@H](C)Cc2cccs2)C1.
What is the InChIKey of methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is JSPBWJIGYGYJOV-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-11(8-12-4-3-7-22-12)9-17-14(20)18-6-5-15(16,10-18)13(19)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,17,20)/t11-,15+/m0/s1.
What are the key properties of methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate?
methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 96566595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).