(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid

C25H30FNO7 — CID 170308269

IUPAC(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)O)cc(C)cc1O[C@H](C)CF
InChIInChI=1S/C25H30FNO7/c1-16-9-21(23(24(28)31-3)22(10-16)34-17(2)12-26)33-15-19-11-20(13-27(19)25(29)30)32-14-18-7-5-4-6-8-18/h4-10,17,19-20H,11-15H2,1-3H3,(H,29,30)/t17-,19-,20+/m1/s1
InChIKeyMZVCWZSPARGZBA-RLLQIKCJSA-N
MW475.51 g/mol
LogP4.23
Rot. Bonds10

About (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid

(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid (PubChem CID 170308269) has the molecular formula C25H30FNO7 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
PubChem CID170308269
Molecular FormulaC25H30FNO7
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)O)cc(C)cc1O[C@H](C)CF
InChIInChI=1S/C25H30FNO7/c1-16-9-21(23(24(28)31-3)22(10-16)34-17(2)12-26)33-15-19-11-20(13-27(19)25(29)30)32-14-18-7-5-4-6-8-18/h4-10,17,19-20H,11-15H2,1-3H3,(H,29,30)/t17-,19-,20+/m1/s1
InChIKeyMZVCWZSPARGZBA-RLLQIKCJSA-N
XLogP4.23
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246190
tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246140
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 101142781
tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 169246044
(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 174143225
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid (CID 170308269) is (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid is COC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)O)cc(C)cc1O[C@H](C)CF.
What is the InChIKey of (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The InChIKey is MZVCWZSPARGZBA-RLLQIKCJSA-N. The full InChI is InChI=1S/C25H30FNO7/c1-16-9-21(23(24(28)31-3)22(10-16)34-17(2)12-26)33-15-19-11-20(13-27(19)25(29)30)32-14-18-7-5-4-6-8-18/h4-10,17,19-20H,11-15H2,1-3H3,(H,29,30)/t17-,19-,20+/m1/s1.
What are the key properties of (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).