1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate

C17H27NO6 — CID 14133212

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
SMILESC=C(C)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C17H27NO6/c1-10(2)12-9-18(16(21)24-17(3,4)5)14(15(20)23-7)11(12)8-13(19)22-6/h11-12,14H,1,8-9H2,2-7H3/t11-,12+,14-/m0/s1
InChIKeySGXHLGYAHBMPFX-SCRDCRAPSA-N
MW341.40 g/mol
LogP2.15
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate (PubChem CID 14133212) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
PubChem CID14133212
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
SMILESC=C(C)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C17H27NO6/c1-10(2)12-9-18(16(21)24-17(3,4)5)14(15(20)23-7)11(12)8-13(19)22-6/h11-12,14H,1,8-9H2,2-7H3/t11-,12+,14-/m0/s1
InChIKeySGXHLGYAHBMPFX-SCRDCRAPSA-N
XLogP2.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate (CID 14133212) is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate is C=C(C)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SGXHLGYAHBMPFX-SCRDCRAPSA-N. The full InChI is InChI=1S/C17H27NO6/c1-10(2)12-9-18(16(21)24-17(3,4)5)14(15(20)23-7)11(12)8-13(19)22-6/h11-12,14H,1,8-9H2,2-7H3/t11-,12+,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.15, 4 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-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14133212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).