tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate

C22H26F2N2O2 — CID 58312613

IUPACtert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)25-20-14-26(12-15-7-5-4-6-8-15)13-17(20)16-9-10-18(23)19(24)11-16/h4-11,17,20H,12-14H2,1-3H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyKQJOSUSTVIXXAC-FXAWDEMLSA-N
MW388.46 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 58312613) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID58312613
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)25-20-14-26(12-15-7-5-4-6-8-15)13-17(20)16-9-10-18(23)19(24)11-16/h4-11,17,20H,12-14H2,1-3H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyKQJOSUSTVIXXAC-FXAWDEMLSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 66691667
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
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
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 58312613) is tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is KQJOSUSTVIXXAC-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)25-20-14-26(12-15-7-5-4-6-8-15)13-17(20)16-9-10-18(23)19(24)11-16/h4-11,17,20H,12-14H2,1-3H3,(H,25,27)/t17-,20+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58312613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).