(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate

C10H19NO2 — CID 42304660

IUPAC(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate
SMILESCC(C)[C@@H](C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C10H19NO2/c1-8(2)9(10(12)13)11-6-4-3-5-7-11/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyMATCBYZVZBSHKR-VIFPVBQESA-N
MW185.27 g/mol
LogP-1.17
Rot. Bonds3

About (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate

(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate (PubChem CID 42304660) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate
PubChem CID42304660
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate
SMILESCC(C)[C@@H](C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C10H19NO2/c1-8(2)9(10(12)13)11-6-4-3-5-7-11/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyMATCBYZVZBSHKR-VIFPVBQESA-N
XLogP-1.17
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate (CID 42304660) is (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate is CC(C)[C@@H](C(=O)[O-])[NH+]1CCCCC1.
What is the InChIKey of (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate?
The InChIKey is MATCBYZVZBSHKR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2/c1-8(2)9(10(12)13)11-6-4-3-5-7-11/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate?
(2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate has a molecular weight of 185.27 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 42304660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).