1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid

C18H22NO4+ — CID 110182843

IUPAC1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)C1CCC[NH+]1CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c20-14(11-19-10-4-8-16(19)18(21)22)12-23-17-9-3-6-13-5-1-2-7-15(13)17/h1-3,5-7,9,14,16,20H,4,8,10-12H2,(H,21,22)/p+1
InChIKeyZNBCLUJASAIEAI-UHFFFAOYSA-O
MW316.38 g/mol
LogP0.71
Rot. Bonds6

About 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid

1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 110182843) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid
PubChem CID110182843
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)C1CCC[NH+]1CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c20-14(11-19-10-4-8-16(19)18(21)22)12-23-17-9-3-6-13-5-1-2-7-15(13)17/h1-3,5-7,9,14,16,20H,4,8,10-12H2,(H,21,22)/p+1
InChIKeyZNBCLUJASAIEAI-UHFFFAOYSA-O
XLogP0.71
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidine-2-carboxylic acid
CID 110182844
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605
(2S)-1-(cycloheptylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 2086466
(2R)-1-(cycloheptylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 2086464
1-cyclopentyl-2-naphthalen-1-yloxyethanol
CID 104753513
1-(benzenesulfinyl)-3-naphthalen-1-yloxypropan-2-ol
CID 102321600
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 111103265
2-(2-hydroxy-3-naphthalen-1-yloxypropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 154842290
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid (CID 110182843) is 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid is O=C(O)C1CCC[NH+]1CC(O)COc1cccc2ccccc12.
What is the InChIKey of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is ZNBCLUJASAIEAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO4/c20-14(11-19-10-4-8-16(19)18(21)22)12-23-17-9-3-6-13-5-1-2-7-15(13)17/h1-3,5-7,9,14,16,20H,4,8,10-12H2,(H,21,22)/p+1.
What are the key properties of 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid?
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 110182843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).