tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate

C16H20F2N2O3 — CID 75382009

IUPACtert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O3/c1-16(2,3)23-14(21)13-5-4-8-20(13)15(22)19-12-7-6-10(17)9-11(12)18/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyYJDFHCIDBOLMHS-ZDUSSCGKSA-N
MW326.34 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 75382009) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID75382009
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O3/c1-16(2,3)23-14(21)13-5-4-8-20(13)15(22)19-12-7-6-10(17)9-11(12)18/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyYJDFHCIDBOLMHS-ZDUSSCGKSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 71914636
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 51925164
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
N-(2,4-difluorophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 51223443
tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 122135823
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
N-(2,4-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 53009661

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate (CID 75382009) is tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is YJDFHCIDBOLMHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-16(2,3)23-14(21)13-5-4-8-20(13)15(22)19-12-7-6-10(17)9-11(12)18/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 326.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 75382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).