(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid

C15H27NO3 — CID 54139015

IUPAC(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-12(2)10-13(15(18)19)11-14(17)16-8-6-4-3-5-7-9-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyNZTKPLFREWEHDM-CYBMUJFWSA-N
MW269.38 g/mol
LogP2.92
Rot. Bonds5

About (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid

(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 54139015) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
PubChem CID54139015
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-12(2)10-13(15(18)19)11-14(17)16-8-6-4-3-5-7-9-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyNZTKPLFREWEHDM-CYBMUJFWSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)pentanoic acid
CID 54200282
3-ethyl-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 178004280
5-(azocan-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964849
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
(2S)-2-amino-4-oxo-4-piperidin-1-ylbutanoic acid
CID 67330383
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
(3R)-3-methoxy-1-piperidin-1-ylbutan-1-one
CID 165388208
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 161488087
2-(4-methylpentan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 43372218
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid (CID 54139015) is (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid is CC(C)C[C@H](CC(=O)N1CCCCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is NZTKPLFREWEHDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27NO3/c1-12(2)10-13(15(18)19)11-14(17)16-8-6-4-3-5-7-9-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid?
(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 54139015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).