(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid

C18H22NO2+ — CID 90115374

IUPAC(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[C@H](c1ccc2ccccc2c1)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(19(2)11-5-8-17(19)18(20)21)15-10-9-14-6-3-4-7-16(14)12-15/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3/p+1/t13-,17+,19?/m1/s1
InChIKeyMAQWLSAKAUBMPW-XHNGYCAMSA-O
MW284.38 g/mol
LogP3.59
Rot. Bonds3

About (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115374) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115374
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[C@H](c1ccc2ccccc2c1)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(19(2)11-5-8-17(19)18(20)21)15-10-9-14-6-3-4-7-16(14)12-15/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3/p+1/t13-,17+,19?/m1/s1
InChIKeyMAQWLSAKAUBMPW-XHNGYCAMSA-O
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
CID 90115305
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
1-naphthalen-2-ylethylphosphonous acid
CID 145437029
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
2-naphthalen-2-ylbutanoic acid
CID 27266
1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
N-[1-[(1R)-1-naphthalen-2-ylethyl]piperidin-4-yl]benzamide
CID 51966883
2-[2-(cyclopentanecarbonylamino)propanoylamino]-2-naphthalen-2-ylacetic acid
CID 120543509
ethane;2-propan-2-ylnaphthalene
CID 142226111
cyclopentyl(naphthalen-2-yl)methanol
CID 62715022

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid (CID 90115374) is (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid is C[C@H](c1ccc2ccccc2c1)[N+]1(C)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is MAQWLSAKAUBMPW-XHNGYCAMSA-O. The full InChI is InChI=1S/C18H21NO2/c1-13(19(2)11-5-8-17(19)18(20)21)15-10-9-14-6-3-4-7-16(14)12-15/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3/p+1/t13-,17+,19?/m1/s1.
What are the key properties of (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-1-[(1R)-1-naphthalen-2-ylethyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).