(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide

C12H22N2O2 — CID 66828881

IUPAC(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(N)=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-8-5-9(11(13)16)14(7-8)10(15)6-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,13,16)/t8-,9-/m0/s1
InChIKeyGSNHOQQMNGVRTJ-IUCAKERBSA-N
MW226.32 g/mol
LogP1.14
Rot. Bonds2

About (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide

(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 66828881) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
PubChem CID66828881
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(N)=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-8-5-9(11(13)16)14(7-8)10(15)6-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,13,16)/t8-,9-/m0/s1
InChIKeyGSNHOQQMNGVRTJ-IUCAKERBSA-N
XLogP1.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide (CID 66828881) is (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide is C[C@H]1C[C@@H](C(N)=O)N(C(=O)CC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide?
The InChIKey is GSNHOQQMNGVRTJ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8-5-9(11(13)16)14(7-8)10(15)6-12(2,3)4/h8-9H,5-7H2,1-4H3,(H2,13,16)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 226.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66828881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).