2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid

C25H27NO8 — CID 10624157

IUPAC2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2cccc(OC)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO8/c1-3-33-24(30)22-19(13-21(27)28)20(23(29)17-10-7-11-18(12-17)32-2)14-26(22)25(31)34-15-16-8-5-4-6-9-16/h4-12,19-20,22H,3,13-15H2,1-2H3,(H,27,28)/t19-,20-,22-/m0/s1
InChIKeyLIJVBNGHXZINFT-ONTIZHBOSA-N
MW469.49 g/mol
LogP3.17
Rot. Bonds9

About 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid

2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid (PubChem CID 10624157) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
PubChem CID10624157
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2cccc(OC)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO8/c1-3-33-24(30)22-19(13-21(27)28)20(23(29)17-10-7-11-18(12-17)32-2)14-26(22)25(31)34-15-16-8-5-4-6-9-16/h4-12,19-20,22H,3,13-15H2,1-2H3,(H,27,28)/t19-,20-,22-/m0/s1
InChIKeyLIJVBNGHXZINFT-ONTIZHBOSA-N
XLogP3.17
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid (CID 10624157) is 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid is CCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2cccc(OC)c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The InChIKey is LIJVBNGHXZINFT-ONTIZHBOSA-N. The full InChI is InChI=1S/C25H27NO8/c1-3-33-24(30)22-19(13-21(27)28)20(23(29)17-10-7-11-18(12-17)32-2)14-26(22)25(31)34-15-16-8-5-4-6-9-16/h4-12,19-20,22H,3,13-15H2,1-2H3,(H,27,28)/t19-,20-,22-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 10624157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).