1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

C26H36F3NO6 — CID 101475521

IUPAC1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)O[C@H]1[C@H](OC(C)(C)C)[C@@H](C2(C(=O)O)CC2)N(C(=O)C(F)(F)F)[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H36F3NO6/c1-23(2,3)35-18-17(15-34-14-16-10-8-7-9-11-16)30(21(31)26(27,28)29)20(19(18)36-24(4,5)6)25(12-13-25)22(32)33/h7-11,17-20H,12-15H2,1-6H3,(H,32,33)/t17-,18-,19+,20+/m1/s1
InChIKeyHOLMVBDGOSMMTE-ZRNYENFQSA-N
MW515.57 g/mol
LogP4.58
Rot. Bonds8

About 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 101475521) has the molecular formula C26H36F3NO6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID101475521
Molecular FormulaC26H36F3NO6
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Name1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)O[C@H]1[C@H](OC(C)(C)C)[C@@H](C2(C(=O)O)CC2)N(C(=O)C(F)(F)F)[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H36F3NO6/c1-23(2,3)35-18-17(15-34-14-16-10-8-7-9-11-16)30(21(31)26(27,28)29)20(19(18)36-24(4,5)6)25(12-13-25)22(32)33/h7-11,17-20H,12-15H2,1-6H3,(H,32,33)/t17-,18-,19+,20+/m1/s1
InChIKeyHOLMVBDGOSMMTE-ZRNYENFQSA-N
XLogP4.58
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
CID 172722458
2,2-dimethyl-1-[(2R,3R)-3-phenyl-2-(phenylmethoxymethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 102192647
(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46931375
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (CID 101475521) is 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is CC(C)(C)O[C@H]1[C@H](OC(C)(C)C)[C@@H](C2(C(=O)O)CC2)N(C(=O)C(F)(F)F)[C@@H]1COCc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is HOLMVBDGOSMMTE-ZRNYENFQSA-N. The full InChI is InChI=1S/C26H36F3NO6/c1-23(2,3)35-18-17(15-34-14-16-10-8-7-9-11-16)30(21(31)26(27,28)29)20(19(18)36-24(4,5)6)25(12-13-25)22(32)33/h7-11,17-20H,12-15H2,1-6H3,(H,32,33)/t17-,18-,19+,20+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 101475521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).