[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate

C16H28N2O4 — CID 167220590

IUPAC[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C16H28N2O4/c1-9(2)11(5)16(21)22-13(10(3)4)15(20)18-8-6-7-12(18)14(17)19/h9-13H,6-8H2,1-5H3,(H2,17,19)/t11-,12-,13+/m1/s1
InChIKeyXPVPIQBHQWSBDW-UPJWGTAASA-N
MW312.41 g/mol
LogP1.32
Rot. Bonds6

About [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate

[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate (PubChem CID 167220590) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate
PubChem CID167220590
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C16H28N2O4/c1-9(2)11(5)16(21)22-13(10(3)4)15(20)18-8-6-7-12(18)14(17)19/h9-13H,6-8H2,1-5H3,(H2,17,19)/t11-,12-,13+/m1/s1
InChIKeyXPVPIQBHQWSBDW-UPJWGTAASA-N
XLogP1.32
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
1-(3-methyl-2-sulfanylbutanoyl)piperidine-2-carboxamide
CID 107026089
(2S)-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
CID 173098418
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
1-(2-amino-3-methoxypropanoyl)pyrrolidine-2-carboxamide
CID 81081543
butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355463
(2S)-1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide
CID 70564093
[1-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175567575

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate?
The IUPAC name of [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate (CID 167220590) is [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate?
The canonical SMILES for [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate is CC(C)[C@H](OC(=O)[C@H](C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate?
The InChIKey is XPVPIQBHQWSBDW-UPJWGTAASA-N. The full InChI is InChI=1S/C16H28N2O4/c1-9(2)11(5)16(21)22-13(10(3)4)15(20)18-8-6-7-12(18)14(17)19/h9-13H,6-8H2,1-5H3,(H2,17,19)/t11-,12-,13+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate?
[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate has a molecular weight of 312.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate is sourced from PubChem (CID 167220590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).