tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

C19H28N2O7S — CID 142658219

IUPACtert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1OC[C@@H]1C[C@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-19(2,3)28-18(23)21-11-13(20-29(5,24)25)10-14(21)12-27-16-9-7-6-8-15(16)17(22)26-4/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeySYEQTHOCMRYYHN-KBPBESRZSA-N
MW428.51 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 142658219) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID142658219
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Nametert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1OC[C@@H]1C[C@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-19(2,3)28-18(23)21-11-13(20-29(5,24)25)10-14(21)12-27-16-9-7-6-8-15(16)17(22)26-4/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeySYEQTHOCMRYYHN-KBPBESRZSA-N
XLogP1.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 142658219) is tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is COC(=O)c1ccccc1OC[C@@H]1C[C@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SYEQTHOCMRYYHN-KBPBESRZSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-19(2,3)28-18(23)21-11-13(20-29(5,24)25)10-14(21)12-27-16-9-7-6-8-15(16)17(22)26-4/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(methanesulfonamido)-2-[(2-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142658219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).