tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C21H28N2O5S — CID 86706780

IUPACtert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCc2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)s2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23-10-6-7-16(23)19-22-12-15(29-19)13-27-14-8-9-17(25-4)18(11-14)26-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3/t16-/m0/s1
InChIKeyAZEIEPKQCNOBBU-INIZCTEOSA-N
MW420.53 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 86706780) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID86706780
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nametert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCc2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)s2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23-10-6-7-16(23)19-22-12-15(29-19)13-27-14-8-9-17(25-4)18(11-14)26-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3/t16-/m0/s1
InChIKeyAZEIEPKQCNOBBU-INIZCTEOSA-N
XLogP4.81
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
CID 175877765
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(2,3,6,7-tetramethoxyphenanthren-9-yl)pyrrolidine-1-carboxylate
CID 102166462
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 86706780) is tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is COc1ccc(OCc2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)s2)cc1OC.
What is the InChIKey of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AZEIEPKQCNOBBU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23-10-6-7-16(23)19-22-12-15(29-19)13-27-14-8-9-17(25-4)18(11-14)26-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86706780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).