benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate

C17H21F2NO2 — CID 155793169

IUPACbenzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(C(F)F)CCN(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21F2NO2/c1-3-9-17(15(18)19)10-11-20(13(17)2)16(21)22-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3/t13-,17+/m1/s1
InChIKeyIKSOTGQNMHPFNG-DYVFJYSZSA-N
MW309.36 g/mol
LogP4.24
Rot. Bonds5

About benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate

benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 155793169) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID155793169
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Namebenzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@]1(C(F)F)CCN(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21F2NO2/c1-3-9-17(15(18)19)10-11-20(13(17)2)16(21)22-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3/t13-,17+/m1/s1
InChIKeyIKSOTGQNMHPFNG-DYVFJYSZSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793325
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101440827
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)
CID 158770814
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate (CID 155793169) is benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@]1(C(F)F)CCN(C(=O)OCc2ccccc2)[C@@H]1C.
What is the InChIKey of benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is IKSOTGQNMHPFNG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-3-9-17(15(18)19)10-11-20(13(17)2)16(21)22-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3/t13-,17+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155793169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).