2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid

C15H27NO3 — CID 7673433

IUPAC2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC)C1
InChIInChI=1S/C15H27NO3/c1-3-5-6-7-14(17)16-9-8-13(10-15(18)19)12(4-2)11-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyQBADNUJWSAKQCR-STQMWFEESA-N
MW269.38 g/mol
LogP2.92
Rot. Bonds7

About 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid

2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid (PubChem CID 7673433) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid
PubChem CID7673433
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC)C1
InChIInChI=1S/C15H27NO3/c1-3-5-6-7-14(17)16-9-8-13(10-15(18)19)12(4-2)11-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyQBADNUJWSAKQCR-STQMWFEESA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid (CID 7673433) is 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid is CCCCCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC)C1.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid?
The InChIKey is QBADNUJWSAKQCR-STQMWFEESA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-5-6-7-14(17)16-9-8-13(10-15(18)19)12(4-2)11-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid has a molecular weight of 269.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 7673433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).