(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid

C14H19N2O3+ — CID 90115015

IUPAC(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N+]1([C@@H](C(N)=O)c2ccccc2)CCC[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-16(9-5-8-11(16)14(18)19)12(13(15)17)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H2-,15,17,18,19)/p+1/t11-,12+,16?/m0/s1
InChIKeyAJCVSNYMBKNNHN-QXNREYOVSA-O
MW263.32 g/mol
LogP0.91
Rot. Bonds4

About (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid

(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115015) has the molecular formula C14H19N2O3+ and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115015
Molecular FormulaC14H19N2O3+
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N+]1([C@@H](C(N)=O)c2ccccc2)CCC[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-16(9-5-8-11(16)14(18)19)12(13(15)17)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H2-,15,17,18,19)/p+1/t11-,12+,16?/m0/s1
InChIKeyAJCVSNYMBKNNHN-QXNREYOVSA-O
XLogP0.91
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid (CID 90115015) is (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid is C[N+]1([C@@H](C(N)=O)c2ccccc2)CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is AJCVSNYMBKNNHN-QXNREYOVSA-O. The full InChI is InChI=1S/C14H18N2O3/c1-16(9-5-8-11(16)14(18)19)12(13(15)17)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3,(H2-,15,17,18,19)/p+1/t11-,12+,16?/m0/s1.
What are the key properties of (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-methylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).