1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C20H27NO6 — CID 135024356

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](COCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-26-18(23)16-11-15(13-25-12-14-9-7-6-8-10-14)17(22)21(16)19(24)27-20(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyGUKHDYCBHBAGPR-HOTGVXAUSA-N
MW377.44 g/mol
LogP2.92
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 135024356) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID135024356
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](COCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-5-26-18(23)16-11-15(13-25-12-14-9-7-6-8-10-14)17(22)21(16)19(24)27-20(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyGUKHDYCBHBAGPR-HOTGVXAUSA-N
XLogP2.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(S)-1-Benzyl 2-(2,5-dioxopyrrolidin-1-yl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 1915413
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
Cbz-Pro-Leu-Glu(OtBu)-Val-Oallyl
CID 162648922
Cbz-Pro-Leu-Glu(OtBu)-Val-OMe
CID 162652098
Cbz-Pro-Leu-Glu(OtBu)(OtBu)-Val-NH2
CID 162661985
Cbz-Pro-Leu-Glu(OtBu)-Val-NEt2
CID 162667007
Cbz-Pro-Leu-Glu(OtBu)-Val-NHMe
CID 162667371

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 135024356) is 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](COCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is GUKHDYCBHBAGPR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-26-18(23)16-11-15(13-25-12-14-9-7-6-8-10-14)17(22)21(16)19(24)27-20(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135024356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).