4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C24H25NO8 — CID 134847190

IUPAC4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H25NO8/c26-21(27)11-12-22(28)33-19-13-20(23(29)31-15-17-7-3-1-4-8-17)25(14-19)24(30)32-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,26,27)/t19-,20+/m1/s1
InChIKeyAGVTXMADSOZLMF-UXHICEINSA-N
MW455.46 g/mol
LogP2.92
Rot. Bonds9

About 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 134847190) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID134847190
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H25NO8/c26-21(27)11-12-22(28)33-19-13-20(23(29)31-15-17-7-3-1-4-8-17)25(14-19)24(30)32-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,26,27)/t19-,20+/m1/s1
InChIKeyAGVTXMADSOZLMF-UXHICEINSA-N
XLogP2.92
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 134847190) is 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is AGVTXMADSOZLMF-UXHICEINSA-N. The full InChI is InChI=1S/C24H25NO8/c26-21(27)11-12-22(28)33-19-13-20(23(29)31-15-17-7-3-1-4-8-17)25(14-19)24(30)32-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 455.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 134847190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).