(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid

C13H24N2O4 — CID 103927647

IUPAC(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)10(11(17)18)14-12(19)15-6-4-5-9(7-15)8-16/h9-10,16H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyQEGMVUNKJMKESH-AXDSSHIGSA-N
MW272.34 g/mol
LogP0.90
Rot. Bonds3

About (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103927647) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103927647
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)10(11(17)18)14-12(19)15-6-4-5-9(7-15)8-16/h9-10,16H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyQEGMVUNKJMKESH-AXDSSHIGSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 113356014
(2R)-2-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 107228211
3,3-dimethyl-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408608
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
3-(hydroxymethyl)-N-(3-methylbutan-2-yl)piperidine-1-carboxamide
CID 110882593
(2R)-4-hydroxy-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107826333
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
N-(4-cyclohexylbutan-2-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111414506
(2R)-3,3-dimethyl-2-[(3-propoxypiperidine-1-carbonyl)amino]butanoic acid
CID 103927834
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 103927647) is (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is QEGMVUNKJMKESH-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)10(11(17)18)14-12(19)15-6-4-5-9(7-15)8-16/h9-10,16H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).