tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C21H30N2O8S — CID 88832945

IUPACtert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O8S/c1-14-8-10-15(11-9-14)32(27,28)30-13-16(19(25)29-5)22-18(24)17-7-6-12-23(17)20(26)31-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,24)
InChIKeyGMNOITQVNDOXTA-UHFFFAOYSA-N
MW470.54 g/mol
LogP1.76
Rot. Bonds7

About tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 88832945) has the molecular formula C21H30N2O8S and a molecular weight of 470.54 g/mol. Its IUPAC name is tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID88832945
Molecular FormulaC21H30N2O8S
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC Nametert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O8S/c1-14-8-10-15(11-9-14)32(27,28)30-13-16(19(25)29-5)22-18(24)17-7-6-12-23(17)20(26)31-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,24)
InChIKeyGMNOITQVNDOXTA-UHFFFAOYSA-N
XLogP1.76
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 44604997
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
tert-butyl 2-[[2-methoxy-2-(4-methylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142633745
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
CID 18338270
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 88832945) is tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GMNOITQVNDOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8S/c1-14-8-10-15(11-9-14)32(27,28)30-13-16(19(25)29-5)22-18(24)17-7-6-12-23(17)20(26)31-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88832945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).