benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate

C14H17F2NO3 — CID 167720294

IUPACbenzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)C(F)F)C1
InChIInChI=1S/C14H17F2NO3/c15-13(16)12(18)11-6-7-17(8-11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2
InChIKeyVPJGYKOXMDMAPX-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.27
Rot. Bonds4

About benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate

benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 167720294) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID167720294
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namebenzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)C(F)F)C1
InChIInChI=1S/C14H17F2NO3/c15-13(16)12(18)11-6-7-17(8-11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2
InChIKeyVPJGYKOXMDMAPX-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate
CID 143050351
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate (CID 167720294) is benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)C(F)F)C1.
What is the InChIKey of benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is VPJGYKOXMDMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-13(16)12(18)11-6-7-17(8-11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2.
What are the key properties of benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate?
benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).