(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid

C15H20NO3+ — CID 177451741

IUPAC(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid
SMILESC/C(C[C@@H](O)c1ccccc1)=[N+]1\CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO3/c1-11(16-9-5-8-13(16)15(18)19)10-14(17)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3/p+1/b16-11-/t13-,14+/m0/s1
InChIKeyCHSQVVZMPUSMNG-FWUQKTEZSA-O
MW262.33 g/mol
LogP1.83
Rot. Bonds4

About (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 177451741) has the molecular formula C15H20NO3+ and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID177451741
Molecular FormulaC15H20NO3+
Molecular Weight262.33 g/mol
Exact Mass262.14
IUPAC Name(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid
SMILESC/C(C[C@@H](O)c1ccccc1)=[N+]1\CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO3/c1-11(16-9-5-8-13(16)15(18)19)10-14(17)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3/p+1/b16-11-/t13-,14+/m0/s1
InChIKeyCHSQVVZMPUSMNG-FWUQKTEZSA-O
XLogP1.83
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid (CID 177451741) is (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid is C/C(C[C@@H](O)c1ccccc1)=[N+]1\CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is CHSQVVZMPUSMNG-FWUQKTEZSA-O. The full InChI is InChI=1S/C15H19NO3/c1-11(16-9-5-8-13(16)15(18)19)10-14(17)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3/p+1/b16-11-/t13-,14+/m0/s1.
What are the key properties of (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-hydroxy-4-phenylbutan-2-ylidene]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 177451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).