(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol

C8H15ClNO+ — CID 166036280

IUPAC(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol
SMILESC=C(Cl)C[C@@H]1[NH2+]CCC[C@@H]1O
InChIInChI=1S/C8H14ClNO/c1-6(9)5-7-8(11)3-2-4-10-7/h7-8,10-11H,1-5H2/p+1/t7-,8-/m0/s1
InChIKeyHLXFTXCFGFDSCM-YUMQZZPRSA-O
MW176.67 g/mol
LogP0.22
Rot. Bonds2

About (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol

(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol (PubChem CID 166036280) has the molecular formula C8H15ClNO+ and a molecular weight of 176.67 g/mol. Its IUPAC name is (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol
PubChem CID166036280
Molecular FormulaC8H15ClNO+
Molecular Weight176.67 g/mol
Exact Mass176.08
IUPAC Name(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol
SMILESC=C(Cl)C[C@@H]1[NH2+]CCC[C@@H]1O
InChIInChI=1S/C8H14ClNO/c1-6(9)5-7-8(11)3-2-4-10-7/h7-8,10-11H,1-5H2/p+1/t7-,8-/m0/s1
InChIKeyHLXFTXCFGFDSCM-YUMQZZPRSA-O
XLogP0.22
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol?
The IUPAC name of (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol (CID 166036280) is (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol.
What is the SMILES notation for (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol?
The canonical SMILES for (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol is C=C(Cl)C[C@@H]1[NH2+]CCC[C@@H]1O.
What is the InChIKey of (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol?
The InChIKey is HLXFTXCFGFDSCM-YUMQZZPRSA-O. The full InChI is InChI=1S/C8H14ClNO/c1-6(9)5-7-8(11)3-2-4-10-7/h7-8,10-11H,1-5H2/p+1/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol?
(2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol has a molecular weight of 176.67 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-chloroprop-2-enyl)piperidin-1-ium-3-ol is sourced from PubChem (CID 166036280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).