tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate

C13H22N2O5 — CID 6993127

IUPACtert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-7-5-6-9(15)11(17)14-8-10(16)19-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyRNCFSKLCUPXAEU-VIFPVBQESA-N
MW286.33 g/mol
LogP0.68
Rot. Bonds3

About tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 6993127) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID6993127
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Nametert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-7-5-6-9(15)11(17)14-8-10(16)19-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyRNCFSKLCUPXAEU-VIFPVBQESA-N
XLogP0.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
Ala-Pro-Gly
CID 11902903
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361
2-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 655333
H-Ala-Gly-Pro-Ala-OMe
CID 155536309
H-Ala-Gly-Pro-Ala-Gly-OMe
CID 155536953
ethenyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 168299693
1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine
CID 292449
H-Ala-pro-ala-OH
CID 9816556
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester, (S-(R*,R*))-
CID 5746681
1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7009918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate (CID 6993127) is tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RNCFSKLCUPXAEU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-7-5-6-9(15)11(17)14-8-10(16)19-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 6993127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).