2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate

C24H31NO4 — CID 11003832

IUPAC2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate
SMILESCCO[C@@H]1[C@H](OCC)CN(Cc2ccccc2)[C@H]1CCOC(=O)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-27-22-18-25(17-19-11-7-5-8-12-19)21(23(22)28-4-2)15-16-29-24(26)20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23-/m0/s1
InChIKeyKJYSROLZBBNYGM-ZRBLBEILSA-N
MW397.51 g/mol
LogP3.93
Rot. Bonds10

About 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate

2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate (PubChem CID 11003832) has the molecular formula C24H31NO4 and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate
PubChem CID11003832
Molecular FormulaC24H31NO4
Molecular Weight397.51 g/mol
Exact Mass397.23
IUPAC Name2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate
SMILESCCO[C@@H]1[C@H](OCC)CN(Cc2ccccc2)[C@H]1CCOC(=O)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-27-22-18-25(17-19-11-7-5-8-12-19)21(23(22)28-4-2)15-16-29-24(26)20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23-/m0/s1
InChIKeyKJYSROLZBBNYGM-ZRBLBEILSA-N
XLogP3.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate?
The IUPAC name of 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate (CID 11003832) is 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate.
What is the SMILES notation for 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate?
The canonical SMILES for 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate is CCO[C@@H]1[C@H](OCC)CN(Cc2ccccc2)[C@H]1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate?
The InChIKey is KJYSROLZBBNYGM-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-27-22-18-25(17-19-11-7-5-8-12-19)21(23(22)28-4-2)15-16-29-24(26)20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate?
2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate has a molecular weight of 397.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate is sourced from PubChem (CID 11003832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).