tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C16H21FN2O3 — CID 36706075

IUPACtert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-5-8-13(19)14(20)18-12-7-4-6-11(17)10-12/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyWYHLQDCJJLCJNI-ZDUSSCGKSA-N
MW308.35 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 36706075) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID36706075
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Nametert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-5-8-13(19)14(20)18-12-7-4-6-11(17)10-12/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyWYHLQDCJJLCJNI-ZDUSSCGKSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-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 tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 36706075) is tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WYHLQDCJJLCJNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-5-8-13(19)14(20)18-12-7-4-6-11(17)10-12/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 36706075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).