tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

C21H31NO5S — CID 68743602

IUPACtert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(SCC2CCCN2C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H31NO5S/c1-6-25-19(23)13-26-18-10-9-17(12-15(18)2)28-14-16-8-7-11-22(16)20(24)27-21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3
InChIKeyPPDGYIZOXKLYMK-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 68743602) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID68743602
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Nametert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(SCC2CCCN2C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H31NO5S/c1-6-25-19(23)13-26-18-10-9-17(12-15(18)2)28-14-16-8-7-11-22(16)20(24)27-21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3
InChIKeyPPDGYIZOXKLYMK-UHFFFAOYSA-N
XLogP4.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 97031973
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52511461
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 68743602) is tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is CCOC(=O)COc1ccc(SCC2CCCN2C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is PPDGYIZOXKLYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-6-25-19(23)13-26-18-10-9-17(12-15(18)2)28-14-16-8-7-11-22(16)20(24)27-21(3,4)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68743602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).