(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid

C12H22N2O4 — CID 67430111

IUPAC(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)[C@@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-11(2,3)12(9(16)13(4)5)6-8(15)7-14(12)10(17)18/h8,15H,6-7H2,1-5H3,(H,17,18)/t8-,12+/m0/s1
InChIKeyYEBDBDHWFBSUTH-QPUJVOFHSA-N
MW258.32 g/mol
LogP0.60
Rot. Bonds1

About (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 67430111) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID67430111
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)[C@@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-11(2,3)12(9(16)13(4)5)6-8(15)7-14(12)10(17)18/h8,15H,6-7H2,1-5H3,(H,17,18)/t8-,12+/m0/s1
InChIKeyYEBDBDHWFBSUTH-QPUJVOFHSA-N
XLogP0.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid (CID 67430111) is (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid is CN(C)C(=O)[C@@]1(C(C)(C)C)C[C@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is YEBDBDHWFBSUTH-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)12(9(16)13(4)5)6-8(15)7-14(12)10(17)18/h8,15H,6-7H2,1-5H3,(H,17,18)/t8-,12+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67430111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).