(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid

C10H18NO3+ — CID 158879294

IUPAC(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid
SMILESCOC[C@H](C(=O)O)N1C[CH+]C(C)CC1
InChIInChI=1S/C10H17NO3/c1-8-3-5-11(6-4-8)9(7-14-2)10(12)13/h3,8-9H,4-7H2,1-2H3/p+1/t8?,9-/m1/s1
InChIKeyNWRGMPBUUDXAGQ-YGPZHTELSA-O
MW200.26 g/mol
LogP0.63
Rot. Bonds4

About (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid

(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid (PubChem CID 158879294) has the molecular formula C10H18NO3+ and a molecular weight of 200.26 g/mol. Its IUPAC name is (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid
PubChem CID158879294
Molecular FormulaC10H18NO3+
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid
SMILESCOC[C@H](C(=O)O)N1C[CH+]C(C)CC1
InChIInChI=1S/C10H17NO3/c1-8-3-5-11(6-4-8)9(7-14-2)10(12)13/h3,8-9H,4-7H2,1-2H3/p+1/t8?,9-/m1/s1
InChIKeyNWRGMPBUUDXAGQ-YGPZHTELSA-O
XLogP0.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(3-methylpyrrolidin-1-yl)propanoic acid
CID 103224568
3-methoxy-2-(4-methoxypiperidin-1-yl)propanoic acid
CID 103224529
2-(4-cyclopropylpiperazin-1-yl)-3-methoxypropanoic acid
CID 103224616
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methoxypropanoic acid
CID 103224901
2-(2,6-dimethylmorpholin-4-yl)-3-methoxypropanoic acid
CID 103224473
3-methoxy-2-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
CID 103224633
2-(3-ethoxypiperidin-1-yl)-3-methoxypropanoic acid
CID 103224650
2-(5-azaspiro[2.3]hexan-5-yl)-3-methoxypropanoic acid
CID 81082367
2-(8-azaspiro[4.5]decan-8-yl)-3-methoxypropanoic acid
CID 103224740
2-(3,3-dimethylpiperidin-1-yl)-3-methoxypropanoic acid
CID 103224775
3-methoxy-2-(4-methylpiperidin-1-yl)propanehydrazide
CID 103229441
3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid
CID 112519900

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid?
The IUPAC name of (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid (CID 158879294) is (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid.
What is the SMILES notation for (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid?
The canonical SMILES for (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid is COC[C@H](C(=O)O)N1C[CH+]C(C)CC1.
What is the InChIKey of (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid?
The InChIKey is NWRGMPBUUDXAGQ-YGPZHTELSA-O. The full InChI is InChI=1S/C10H17NO3/c1-8-3-5-11(6-4-8)9(7-14-2)10(12)13/h3,8-9H,4-7H2,1-2H3/p+1/t8?,9-/m1/s1.
What are the key properties of (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid?
(2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid has a molecular weight of 200.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methoxy-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-yl)propanoic acid is sourced from PubChem (CID 158879294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).