benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate

C13H14F2N2O3 — CID 58786847

IUPACbenzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESNC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14F2N2O3/c14-13(15)6-10(11(16)18)17(8-13)12(19)20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,16,18)/t10-/m0/s1
InChIKeyNDGAWGQVOGFKMT-JTQLQIEISA-N
MW284.26 g/mol
LogP1.52
Rot. Bonds3

About benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate

benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 58786847) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID58786847
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Namebenzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESNC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14F2N2O3/c14-13(15)6-10(11(16)18)17(8-13)12(19)20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,16,18)/t10-/m0/s1
InChIKeyNDGAWGQVOGFKMT-JTQLQIEISA-N
XLogP1.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 140994328
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate (CID 58786847) is benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate is NC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is NDGAWGQVOGFKMT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-13(15)6-10(11(16)18)17(8-13)12(19)20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,16,18)/t10-/m0/s1.
What are the key properties of benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate?
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58786847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).