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

C22H26ClFN2O2 — CID 58303063

IUPACtert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H26ClFN2O2/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
InChIKeySPUONHZQBIUSJI-FXAWDEMLSA-N
MW404.91 g/mol
LogP4.97
Rot. Bonds4

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

tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 58303063) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID58303063
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H26ClFN2O2/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
InChIKeySPUONHZQBIUSJI-FXAWDEMLSA-N
XLogP4.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 58303063) is tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is SPUONHZQBIUSJI-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/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-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 404.91 g/mol, XLogP of 4.97, 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-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58303063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).