[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate

C27H31NO6 — CID 176953023

IUPAC[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccc3c(c2)CC(=O)C3)cc1
InChIInChI=1S/C27H31NO6/c1-16(29)32-25-23(28-15-24(25)33-26(31)34-27(2,3)4)11-17-5-7-18(8-6-17)19-9-10-20-13-22(30)14-21(20)12-19/h5-10,12,23-25,28H,11,13-15H2,1-4H3/t23-,24+,25+/m1/s1
InChIKeyPAIZGXWZOJSDHH-DSITVLBTSA-N
MW465.55 g/mol
LogP3.79
Rot. Bonds5

About [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate (PubChem CID 176953023) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
PubChem CID176953023
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccc3c(c2)CC(=O)C3)cc1
InChIInChI=1S/C27H31NO6/c1-16(29)32-25-23(28-15-24(25)33-26(31)34-27(2,3)4)11-17-5-7-18(8-6-17)19-9-10-20-13-22(30)14-21(20)12-19/h5-10,12,23-25,28H,11,13-15H2,1-4H3/t23-,24+,25+/m1/s1
InChIKeyPAIZGXWZOJSDHH-DSITVLBTSA-N
XLogP3.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952462
tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952741
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952140
[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 176952765
[(2R,3S,4S)-4-hydroxy-2-[(4-isocyanophenyl)methyl]pyrrolidin-3-yl] acetate
CID 177083501

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate (CID 176953023) is [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccc3c(c2)CC(=O)C3)cc1.
What is the InChIKey of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate?
The InChIKey is PAIZGXWZOJSDHH-DSITVLBTSA-N. The full InChI is InChI=1S/C27H31NO6/c1-16(29)32-25-23(28-15-24(25)33-26(31)34-27(2,3)4)11-17-5-7-18(8-6-17)19-9-10-20-13-22(30)14-21(20)12-19/h5-10,12,23-25,28H,11,13-15H2,1-4H3/t23-,24+,25+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate has a molecular weight of 465.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 176953023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).