(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

C19H27NO3 — CID 6919368

IUPAC(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)[O-])[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H27NO3/c1-19(2,3)15-9-7-14(8-10-15)17(21)13-16(18(22)23)20-11-5-4-6-12-20/h7-10,16H,4-6,11-13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyAJNRPWSMHSXNTB-INIZCTEOSA-N
MW317.43 g/mol
LogP0.74
Rot. Bonds5

About (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (PubChem CID 6919368) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
PubChem CID6919368
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)[O-])[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H27NO3/c1-19(2,3)15-9-7-14(8-10-15)17(21)13-16(18(22)23)20-11-5-4-6-12-20/h7-10,16H,4-6,11-13H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyAJNRPWSMHSXNTB-INIZCTEOSA-N
XLogP0.74
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (CID 6919368) is (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is CC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)[O-])[NH+]2CCCCC2)cc1.
What is the InChIKey of (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The InChIKey is AJNRPWSMHSXNTB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)15-9-7-14(8-10-15)17(21)13-16(18(22)23)20-11-5-4-6-12-20/h7-10,16H,4-6,11-13H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate has a molecular weight of 317.43 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 6919368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).