(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate

C28H28FNO6 — CID 87114830

IUPAC(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@]1(CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H28FNO6/c1-35-26(32)28(19-31)16-15-25(30(28,27(33)34)17-20-7-3-2-4-8-20)21-11-13-23(14-12-21)36-18-22-9-5-6-10-24(22)29/h2-14,25,31H,15-19H2,1H3/t25-,28-,30?/m1/s1
InChIKeyIQXUPQMIIZDHHJ-UPKZMJGNSA-N
MW493.53 g/mol
LogP3.50
Rot. Bonds8

About (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate

(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate (PubChem CID 87114830) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
PubChem CID87114830
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@]1(CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C28H28FNO6/c1-35-26(32)28(19-31)16-15-25(30(28,27(33)34)17-20-7-3-2-4-8-20)21-11-13-23(14-12-21)36-18-22-9-5-6-10-24(22)29/h2-14,25,31H,15-19H2,1H3/t25-,28-,30?/m1/s1
InChIKeyIQXUPQMIIZDHHJ-UPKZMJGNSA-N
XLogP3.50
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857462
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
(2R,3S,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857431
(S)-1-[3-(4',5'-difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzyl]-5-oxo-pyrrolidine-2-carboxylic acid
CID 58293945
(2S,5R)-5-(3,5-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67255781
(2S,5R)-5-(2,5-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256954
(2S,5R)-5-(2,3-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257143
(2S,5R)-5-(3,4-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257686
(2S,5R)-5-(2,6-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257781
(2S,5R)-5-(2,4-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257841

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate (CID 87114830) is (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate is COC(=O)[C@]1(CO)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is IQXUPQMIIZDHHJ-UPKZMJGNSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-35-26(32)28(19-31)16-15-25(30(28,27(33)34)17-20-7-3-2-4-8-20)21-11-13-23(14-12-21)36-18-22-9-5-6-10-24(22)29/h2-14,25,31H,15-19H2,1H3/t25-,28-,30?/m1/s1.
What are the key properties of (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87114830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).