ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate

C21H22N2O5 — CID 71581401

IUPACethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)CC(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-3-28-21(26)19-17(14-9-11-16(27-2)12-10-14)13-18(24)23(19)22-20(25)15-7-5-4-6-8-15/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyHXGMVRCQMADFNF-PKOBYXMFSA-N
MW382.42 g/mol
LogP2.29
Rot. Bonds6

About ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate

ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 71581401) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID71581401
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)CC(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-3-28-21(26)19-17(14-9-11-16(27-2)12-10-14)13-18(24)23(19)22-20(25)15-7-5-4-6-8-15/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyHXGMVRCQMADFNF-PKOBYXMFSA-N
XLogP2.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate (CID 71581401) is ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)CC(=O)N1NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HXGMVRCQMADFNF-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-28-21(26)19-17(14-9-11-16(27-2)12-10-14)13-18(24)23(19)22-20(25)15-7-5-4-6-8-15/h4-12,17,19H,3,13H2,1-2H3,(H,22,25)/t17-,19+/m0/s1.
What are the key properties of ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 71581401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).