(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H23F2NO6 — CID 90384258

IUPAC(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C27H23F2NO6/c1-35-27(34)21-14-23(29)22(28)13-20(21)17-7-9-19(10-8-17)36-15-16-4-2-5-18(12-16)25(31)30-11-3-6-24(30)26(32)33/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyRUGYMLFANZZTDM-DEOSSOPVSA-N
MW495.48 g/mol
LogP4.69
Rot. Bonds7

About (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384258) has the molecular formula C27H23F2NO6 and a molecular weight of 495.48 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90384258
Molecular FormulaC27H23F2NO6
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C27H23F2NO6/c1-35-27(34)21-14-23(29)22(28)13-20(21)17-7-9-19(10-8-17)36-15-16-4-2-5-18(12-16)25(31)30-11-3-6-24(30)26(32)33/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyRUGYMLFANZZTDM-DEOSSOPVSA-N
XLogP4.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384258) is (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is COC(=O)c1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RUGYMLFANZZTDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F2NO6/c1-35-27(34)21-14-23(29)22(28)13-20(21)17-7-9-19(10-8-17)36-15-16-4-2-5-18(12-16)25(31)30-11-3-6-24(30)26(32)33/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).