(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid

C17H24NO4+ — CID 57113368

IUPAC(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)10-7-11-18(17,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H-,19,20,21,22)/p+1/t17-,18?/m1/s1
InChIKeyBYCSWZNQPAVOAT-QNSVNVJESA-O
MW306.38 g/mol
LogP3.34
Rot. Bonds3

About (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid

(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 57113368) has the molecular formula C17H24NO4+ and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid
PubChem CID57113368
Molecular FormulaC17H24NO4+
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)10-7-11-18(17,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H-,19,20,21,22)/p+1/t17-,18?/m1/s1
InChIKeyBYCSWZNQPAVOAT-QNSVNVJESA-O
XLogP3.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.34
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-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The IUPAC name of (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid (CID 57113368) is (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid is CC(C)(C)[C@]1(C(=O)O)CCC[N+]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The InChIKey is BYCSWZNQPAVOAT-QNSVNVJESA-O. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)10-7-11-18(17,15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H-,19,20,21,22)/p+1/t17-,18?/m1/s1.
What are the key properties of (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid?
(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 57113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).