tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate

C17H23Cl2NO3 — CID 70166665

IUPACtert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H]([C@@H](O)c2ccc(Cl)c(Cl)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23Cl2NO3/c1-10-5-8-14(20(10)16(22)23-17(2,3)4)15(21)11-6-7-12(18)13(19)9-11/h6-7,9-10,14-15,21H,5,8H2,1-4H3/t10-,14-,15-/m0/s1
InChIKeyGGPBPLYBOADEHF-LKTVYLICSA-N
MW360.28 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 70166665) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID70166665
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Nametert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H]([C@@H](O)c2ccc(Cl)c(Cl)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23Cl2NO3/c1-10-5-8-14(20(10)16(22)23-17(2,3)4)15(21)11-6-7-12(18)13(19)9-11/h6-7,9-10,14-15,21H,5,8H2,1-4H3/t10-,14-,15-/m0/s1
InChIKeyGGPBPLYBOADEHF-LKTVYLICSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 70166665) is tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H]([C@@H](O)c2ccc(Cl)c(Cl)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is GGPBPLYBOADEHF-LKTVYLICSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-10-5-8-14(20(10)16(22)23-17(2,3)4)15(21)11-6-7-12(18)13(19)9-11/h6-7,9-10,14-15,21H,5,8H2,1-4H3/t10-,14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 360.28 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).