[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate

C24H29NO5 — CID 176952404

IUPAC[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-16(26)28-22-20(25-15-21(22)29-23(27)30-24(2,3)4)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-22,25H,14-15H2,1-4H3/t20-,21+,22+/m1/s1
InChIKeyYRZKFPZTUMRFCW-FSSWDIPSSA-N
MW411.50 g/mol
LogP4.12
Rot. Bonds5

About [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 176952404) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID176952404
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-16(26)28-22-20(25-15-21(22)29-23(27)30-24(2,3)4)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-22,25H,14-15H2,1-4H3/t20-,21+,22+/m1/s1
InChIKeyYRZKFPZTUMRFCW-FSSWDIPSSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate (CID 176952404) is [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(=O)OC(C)(C)C)CN[C@@H]1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is YRZKFPZTUMRFCW-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H29NO5/c1-16(26)28-22-20(25-15-21(22)29-23(27)30-24(2,3)4)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,20-22,25H,14-15H2,1-4H3/t20-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 411.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-phenylphenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 176952404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).