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

C18H22NO2+ — CID 90115305

IUPAC(2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[C@@H](c1cccc2ccccc12)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(19(2)12-6-11-17(19)18(20)21)15-10-5-8-14-7-3-4-9-16(14)15/h3-5,7-10,13,17H,6,11-12H2,1-2H3/p+1/t13-,17-,19?/m0/s1
InChIKeyFGMHRBLLJFMQFV-PJQJERBESA-O
MW284.38 g/mol
LogP3.59
Rot. Bonds3

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

(2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115305) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115305
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name(2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[C@@H](c1cccc2ccccc12)[N+]1(C)CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(19(2)12-6-11-17(19)18(20)21)15-10-5-8-14-7-3-4-9-16(14)15/h3-5,7-10,13,17H,6,11-12H2,1-2H3/p+1/t13-,17-,19?/m0/s1
InChIKeyFGMHRBLLJFMQFV-PJQJERBESA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid (CID 90115305) is (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid is C[C@@H](c1cccc2ccccc12)[N+]1(C)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is FGMHRBLLJFMQFV-PJQJERBESA-O. The full InChI is InChI=1S/C18H21NO2/c1-13(19(2)12-6-11-17(19)18(20)21)15-10-5-8-14-7-3-4-9-16(14)15/h3-5,7-10,13,17H,6,11-12H2,1-2H3/p+1/t13-,17-,19?/m0/s1.
What are the key properties of (2S)-1-methyl-1-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-methyl-1-[(1S)-1-naphthalen-1-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-[(1S)-1-naphthalen-1-ylethyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).