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

C23H28ClFN2O2 — CID 58303101

IUPACtert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26(4)21-15-27(13-16-8-6-5-7-9-16)14-18(21)17-10-11-19(24)20(25)12-17/h5-12,18,21H,13-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyVMBDGONVSFASDZ-GHTZIAJQSA-N
MW418.94 g/mol
LogP5.31
Rot. Bonds4

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

tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58303101) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58303101
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Nametert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26(4)21-15-27(13-16-8-6-5-7-9-16)14-18(21)17-10-11-19(24)20(25)12-17/h5-12,18,21H,13-15H2,1-4H3/t18-,21+/m0/s1
InChIKeyVMBDGONVSFASDZ-GHTZIAJQSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 55.31
H-Bond Donors ≤ 50
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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 58303101) is tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[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]-N-methylcarbamate?
The InChIKey is VMBDGONVSFASDZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26(4)21-15-27(13-16-8-6-5-7-9-16)14-18(21)17-10-11-19(24)20(25)12-17/h5-12,18,21H,13-15H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 418.94 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 58303101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).