tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

C23H28F2N2O2 — CID 66691667

IUPACtert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CC1c1cc(CF)ccc1F
InChIInChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)26-21-15-27(13-16-7-5-4-6-8-16)14-19(21)18-11-17(12-24)9-10-20(18)25/h4-11,19,21H,12-15H2,1-3H3,(H,26,28)
InChIKeyCUJHJPRBQYRNCG-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 66691667) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID66691667
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Nametert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CC1c1cc(CF)ccc1F
InChIInChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)26-21-15-27(13-16-7-5-4-6-8-16)14-19(21)18-11-17(12-24)9-10-20(18)25/h4-11,19,21H,12-15H2,1-3H3,(H,26,28)
InChIKeyCUJHJPRBQYRNCG-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 66691667) is tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CC1c1cc(CF)ccc1F.
What is the InChIKey of tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CUJHJPRBQYRNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-23(2,3)29-22(28)26-21-15-27(13-16-7-5-4-6-8-16)14-19(21)18-11-17(12-24)9-10-20(18)25/h4-11,19,21H,12-15H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 402.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66691667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).