(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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Related Compounds

2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
(2R)-3,3-dimethyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 103927215
(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 63661261
(2R)-3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoylamino]butanoic acid
CID 104937666
(2R)-2-[(3-methoxycyclobutyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114120347
1-cyclopropyl-3-(2,2-dimethyl-4-oxopentan-3-yl)urea;ethane
CID 143418948
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64668639
(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
1-methyl-3-piperidin-4-ylurea
CID 18759970

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).