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

C22H28N2O2 — CID 124748766

IUPACtert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-16-24(14-17-10-6-4-7-11-17)15-19(20)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20-/m0/s1
InChIKeyZODPLMKUZITHHK-PMACEKPBSA-N
MW352.48 g/mol
LogP4.18
Rot. Bonds4

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

tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate (PubChem CID 124748766) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
PubChem CID124748766
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-16-24(14-17-10-6-4-7-11-17)15-19(20)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20-/m0/s1
InChIKeyZODPLMKUZITHHK-PMACEKPBSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100738459
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate (CID 124748766) is tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is ZODPLMKUZITHHK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-16-24(14-17-10-6-4-7-11-17)15-19(20)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124748766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).