tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C16H25N3O5 — CID 139248276

IUPACtert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@]1(C)CCC(=O)NC1=O
InChIInChI=1S/C16H25N3O5/c1-15(2,3)24-14(23)19-9-5-6-10(19)12(21)18-16(4)8-7-11(20)17-13(16)22/h10H,5-9H2,1-4H3,(H,18,21)(H,17,20,22)/t10-,16+/m0/s1
InChIKeyOOTZEJAPBIFLEZ-MGPLVRAMSA-N
MW339.39 g/mol
LogP0.70
Rot. Bonds2

About tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139248276) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139248276
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nametert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@]1(C)CCC(=O)NC1=O
InChIInChI=1S/C16H25N3O5/c1-15(2,3)24-14(23)19-9-5-6-10(19)12(21)18-16(4)8-7-11(20)17-13(16)22/h10H,5-9H2,1-4H3,(H,18,21)(H,17,20,22)/t10-,16+/m0/s1
InChIKeyOOTZEJAPBIFLEZ-MGPLVRAMSA-N
XLogP0.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (2,6-dioxopiperidin-3-yl)carbamate
CID 11310728
2-[1-(Carbamoylmethyl-carbamoyl)-3-methyl-butylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 656029
Tert-butyl (1-methyl-2,6-dioxopiperidin-3-yl)carbamate
CID 18335022
tert-butyl N-[(3R)-2,6-dioxopiperidin-3-yl]carbamate
CID 34178804
Tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.5]decane-7-carboxylate
CID 42614218
tert-butyl 5-[3-carbamoyl-1-[1,3-dicarbamoyl-(1S)-propylcarbamoyl]-(1S)-propylcarbamoyl]-(5R)-dihydro-1H-1-pyrrolecarboxylate
CID 15755332
N-tert-Butyloxycarbonyl-prolyl-alanyl-alanyl-methylamide
CID 128236
(S)-3-Boc-amino-2,6-dioxopiperidine
CID 10609382
tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 677832
tert-Butyl 2-[(tert-butylamino)carbonyl]-1-pyrrolidinecarboxylate
CID 550867
tert-butyl 4-((2S)-pyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 50986445
Tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71757097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 139248276) is tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@]1(C)CCC(=O)NC1=O.
What is the InChIKey of tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OOTZEJAPBIFLEZ-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-15(2,3)24-14(23)19-9-5-6-10(19)12(21)18-16(4)8-7-11(20)17-13(16)22/h10H,5-9H2,1-4H3,(H,18,21)(H,17,20,22)/t10-,16+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139248276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).