(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid

C13H23NO4 — CID 122116867

IUPAC(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCC(C)OCC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-4-9(2)18-8-12(15)14-7-5-6-11(10(14)3)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11-/m0/s1
InChIKeyLKBOBDRNWSVWJB-DVRYWGNFSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds5

About (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116867) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116867
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCC(C)OCC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C13H23NO4/c1-4-9(2)18-8-12(15)14-7-5-6-11(10(14)3)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11-/m0/s1
InChIKeyLKBOBDRNWSVWJB-DVRYWGNFSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2R,3R)-1-(3-cyclopropylpropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115908
(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
2-methyl-1-(3-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 114873795
1-(2-methylpyrrolidin-1-yl)-2-propan-2-yloxyethanone
CID 112695655
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122104890
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid (CID 122116867) is (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid is CCC(C)OCC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is LKBOBDRNWSVWJB-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-9(2)18-8-12(15)14-7-5-6-11(10(14)3)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).