benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C20H22FNO3 — CID 23089603

IUPACbenzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CF
InChIInChI=1S/C20H22FNO3/c21-12-18-11-19(24-14-16-7-3-1-4-8-16)13-22(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyIBEBDDJNVLPNDJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.95
Rot. Bonds6

About benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 23089603) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID23089603
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Namebenzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CF
InChIInChI=1S/C20H22FNO3/c21-12-18-11-19(24-14-16-7-3-1-4-8-16)13-22(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyIBEBDDJNVLPNDJ-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mlv 6976
CID 65882
Pyrrolidine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-, hydrochloride
CID 3024524
Z-D-Prolinol
CID 5314177
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 22147363
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
(R)-6-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44400222

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 23089603) is benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CF.
What is the InChIKey of benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is IBEBDDJNVLPNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-12-18-11-19(24-14-16-7-3-1-4-8-16)13-22(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 23089603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).