benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate

C13H15F2N3O3 — CID 86609167

IUPACbenzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
SMILESNC(=NO)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15F2N3O3/c14-13(15)6-10(11(16)17-20)18(8-13)12(19)21-7-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H2,16,17)/t10-/m0/s1
InChIKeyLROXCXFJLLGPRB-JTQLQIEISA-N
MW299.28 g/mol
LogP1.78
Rot. Bonds3

About benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate

benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 86609167) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID86609167
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Namebenzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
SMILESNC(=NO)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15F2N3O3/c14-13(15)6-10(11(16)17-20)18(8-13)12(19)21-7-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H2,16,17)/t10-/m0/s1
InChIKeyLROXCXFJLLGPRB-JTQLQIEISA-N
XLogP1.78
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
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 (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
(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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate (CID 86609167) is benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate is NC(=NO)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is LROXCXFJLLGPRB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-13(15)6-10(11(16)17-20)18(8-13)12(19)21-7-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H2,16,17)/t10-/m0/s1.
What are the key properties of benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate?
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86609167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).