(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid

C15H28N2O3 — CID 81125711

IUPAC(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(CCN)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H28N2O3/c1-11(2)12(7-8-16)5-6-14(18)17-9-3-4-13(10-17)15(19)20/h11-13H,3-10,16H2,1-2H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyVHRCANQRTJFFMJ-ABLWVSNPSA-N
MW284.40 g/mol
LogP1.71
Rot. Bonds7

About (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid

(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid (PubChem CID 81125711) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid
PubChem CID81125711
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(CCN)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H28N2O3/c1-11(2)12(7-8-16)5-6-14(18)17-9-3-4-13(10-17)15(19)20/h11-13H,3-10,16H2,1-2H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyVHRCANQRTJFFMJ-ABLWVSNPSA-N
XLogP1.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
4-(2-aminoethyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methylhexan-1-one
CID 114797462
1-(5-amino-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 82012551
(3R)-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 81119937
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 81126040
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3R)-1-[2-(methylamino)acetyl]piperidine-3-carboxylic acid
CID 81120275
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
1-[2-(4-methylpentanoylamino)acetyl]piperidine-3-carboxylic acid
CID 119167835
(3S)-1-(3-acetamidopropanoyl)piperidine-3-carboxylic acid
CID 81125297

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid (CID 81125711) is (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid is CC(C)C(CCN)CCC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid?
The InChIKey is VHRCANQRTJFFMJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)12(7-8-16)5-6-14(18)17-9-3-4-13(10-17)15(19)20/h11-13H,3-10,16H2,1-2H3,(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).