(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid

C24H29FNO5+ — CID 87090165

IUPAC(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/p+1/t20-,24+,26?/m1/s1
InChIKeyNCIHYTXORVXDHB-LLHWJCAFSA-O
MW430.50 g/mol
LogP5.38
Rot. Bonds5

About (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid

(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 87090165) has the molecular formula C24H29FNO5+ and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
PubChem CID87090165
Molecular FormulaC24H29FNO5+
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/p+1/t20-,24+,26?/m1/s1
InChIKeyNCIHYTXORVXDHB-LLHWJCAFSA-O
XLogP5.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(4-((2-Fluorophenyl)methoxy)phenyl)-2-pyrrolidinecarboxamide
CID 16046068
Methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 18678296
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 44205513
(S)-1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44342007
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
US9872852, Example 50
CID 117941825
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857462
5-(4-benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid
CID 69243494
1-Cyclohexyl-2-(4-ethoxyphenyl)-6-oxo-3-piperidinecarboxylic acid
CID 5188565
5-(4-(allyloxy)phenyl)-1-(3-(dimethylamino)propyl)-4-(4-fluorobenzoyl)-3-hydroxy-1H-pyrrol-2(5H)-one
CID 5389383
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 10389159
(2R,3R,4S)-4-(3,4-Difluoro-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10575356

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The IUPAC name of (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid (CID 87090165) is (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The canonical SMILES for (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid is CC(C)(C)[N+]1(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
The InChIKey is NCIHYTXORVXDHB-LLHWJCAFSA-O. The full InChI is InChI=1S/C24H28FNO5/c1-23(2,3)26(22(29)30)20(13-14-24(26,4)21(27)28)16-9-11-18(12-10-16)31-15-17-7-5-6-8-19(17)25/h5-12,20H,13-15H2,1-4H3,(H-,27,28,29,30)/p+1/t20-,24+,26?/m1/s1.
What are the key properties of (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid?
(2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 430.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-tert-butyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methylpyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 87090165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).