(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid

C12H23N3O3 — CID 113353183

IUPAC(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CCNCC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)15-11(18)14-8-4-6-13-7-5-8/h8-9,13H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyKDGDAUXMPWJJQQ-VIFPVBQESA-N
MW257.33 g/mol
LogP0.54
Rot. Bonds3

About (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid

(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid (PubChem CID 113353183) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
PubChem CID113353183
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CCNCC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)15-11(18)14-8-4-6-13-7-5-8/h8-9,13H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyKDGDAUXMPWJJQQ-VIFPVBQESA-N
XLogP0.54
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid (CID 113353183) is (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)NC1CCNCC1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid?
The InChIKey is KDGDAUXMPWJJQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)15-11(18)14-8-4-6-13-7-5-8/h8-9,13H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 113353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).