(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride

C9H18ClNO5 — CID 10658704

IUPAC(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride
SMILESCOCO[C@@H]1C[C@H](CO)[NH2+][C@H](C(=O)O)C1.[Cl-]
InChIInChI=1S/C9H17NO5.ClH/c1-14-5-15-7-2-6(4-11)10-8(3-7)9(12)13;/h6-8,10-11H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+;/m1./s1
InChIKeyWBJSRDAQHVSCHO-LRACWOHVSA-N
MW255.70 g/mol
LogP-4.85
Rot. Bonds5

About (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride

(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride (PubChem CID 10658704) has the molecular formula C9H18ClNO5 and a molecular weight of 255.70 g/mol. Its IUPAC name is (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride.

Molecular Properties

Compound Name(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride
PubChem CID10658704
Molecular FormulaC9H18ClNO5
Molecular Weight255.70 g/mol
Exact Mass255.09
IUPAC Name(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride
SMILESCOCO[C@@H]1C[C@H](CO)[NH2+][C@H](C(=O)O)C1.[Cl-]
InChIInChI=1S/C9H17NO5.ClH/c1-14-5-15-7-2-6(4-11)10-8(3-7)9(12)13;/h6-8,10-11H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+;/m1./s1
InChIKeyWBJSRDAQHVSCHO-LRACWOHVSA-N
XLogP-4.85
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 5-4.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]methanol
CID 10943185
2-[3-(methoxymethoxy)cyclodecyl]acetic acid
CID 134457636
[1-(hydroxymethyl)-4-(methoxymethoxy)cyclohexyl]methanol
CID 18670315
methyl (1S,2R,4R)-2-ethylsulfanylcarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 135037987
3-(methoxymethoxy)cyclopentan-1-ol
CID 91618356
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
[(1R,2S,4S)-4-amino-2-(methoxymethoxy)cyclopentyl]carbamic acid
CID 146636282
(5S)-5-(methoxymethoxy)cyclohex-2-en-1-one
CID 11686945
[(1R,2R,3S,5S)-3-(methoxymethoxy)-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 102213220
1-[3-(methoxymethoxy)cyclopentyl]-2-phenylethanone
CID 23033550

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride?
The IUPAC name of (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride (CID 10658704) is (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride.
What is the SMILES notation for (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride?
The canonical SMILES for (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride is COCO[C@@H]1C[C@H](CO)[NH2+][C@H](C(=O)O)C1.[Cl-].
What is the InChIKey of (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride?
The InChIKey is WBJSRDAQHVSCHO-LRACWOHVSA-N. The full InChI is InChI=1S/C9H17NO5.ClH/c1-14-5-15-7-2-6(4-11)10-8(3-7)9(12)13;/h6-8,10-11H,2-5H2,1H3,(H,12,13);1H/t6-,7-,8+;/m1./s1.
What are the key properties of (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride?
(2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride has a molecular weight of 255.70 g/mol, XLogP of -4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-6-(hydroxymethyl)-4-(methoxymethoxy)piperidin-1-ium-2-carboxylic acid chloride is sourced from PubChem (CID 10658704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).