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

C22H26ClFN2O2 — CID 67248898

IUPACtert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H26ClFN2O2/c1-21(2,3)28-20(27)26-22(12-15-7-5-4-6-8-15)14-25-13-17(22)16-9-10-18(23)19(24)11-16/h4-11,17,25H,12-14H2,1-3H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyIWEFZARAVQYEKV-HTAPYJJXSA-N
MW404.91 g/mol
LogP4.67
Rot. Bonds4

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

tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 67248898) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID67248898
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H26ClFN2O2/c1-21(2,3)28-20(27)26-22(12-15-7-5-4-6-8-15)14-25-13-17(22)16-9-10-18(23)19(24)11-16/h4-11,17,25H,12-14H2,1-3H3,(H,26,27)/t17-,22+/m0/s1
InChIKeyIWEFZARAVQYEKV-HTAPYJJXSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 123560868
1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
CID 123493883
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
CID 67025608
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325840
tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
CID 162414764
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
CID 67248054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 67248898) is tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is IWEFZARAVQYEKV-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-21(2,3)28-20(27)26-22(12-15-7-5-4-6-8-15)14-25-13-17(22)16-9-10-18(23)19(24)11-16/h4-11,17,25H,12-14H2,1-3H3,(H,26,27)/t17-,22+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 404.91 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67248898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).