tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate

C13H24N2O3 — CID 58007021

IUPACtert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)N(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9-7-8-10(11(16)14(5)6)15(9)12(17)18-13(2,3)4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyAROMNPJDEVWADS-UWVGGRQHSA-N
MW256.35 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate (PubChem CID 58007021) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
PubChem CID58007021
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)N(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9-7-8-10(11(16)14(5)6)15(9)12(17)18-13(2,3)4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyAROMNPJDEVWADS-UWVGGRQHSA-N
XLogP1.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 2-[[2-hydroxypropyl(methyl)amino]methyl]-5-methylpyrrolidine-1-carboxylate
CID 172588123
tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138494316
tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide
CID 157353873
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate (CID 58007021) is tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C(=O)N(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is AROMNPJDEVWADS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-7-8-10(11(16)14(5)6)15(9)12(17)18-13(2,3)4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).