tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C22H31NO6 — CID 67490874

IUPACtert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C(OC)[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C22H31NO6/c1-7-28-19(25)18(27-6)22(20(26)29-21(3,4)5)13-17(24)23(14-22)15(2)16-11-9-8-10-12-16/h8-12,15,18H,7,13-14H2,1-6H3/t15-,18?,22+/m1/s1
InChIKeyQVEICCVUSRCDSB-IDGAPLBBSA-N
MW405.49 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 67490874) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID67490874
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Nametert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C(OC)[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C22H31NO6/c1-7-28-19(25)18(27-6)22(20(26)29-21(3,4)5)13-17(24)23(14-22)15(2)16-11-9-8-10-12-16/h8-12,15,18H,7,13-14H2,1-6H3/t15-,18?,22+/m1/s1
InChIKeyQVEICCVUSRCDSB-IDGAPLBBSA-N
XLogP2.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 67490874) is tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CCOC(=O)C(OC)[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is QVEICCVUSRCDSB-IDGAPLBBSA-N. The full InChI is InChI=1S/C22H31NO6/c1-7-28-19(25)18(27-6)22(20(26)29-21(3,4)5)13-17(24)23(14-22)15(2)16-11-9-8-10-12-16/h8-12,15,18H,7,13-14H2,1-6H3/t15-,18?,22+/m1/s1.
What are the key properties of tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67490874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).