1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate

C17H27NO6 — CID 134878632

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O
InChIInChI=1S/C17H27NO6/c1-7-8-9-12-10-13(15(20)22-6)18(14(12)23-11(2)19)16(21)24-17(3,4)5/h7,12-14H,1,8-10H2,2-6H3/t12?,13-,14?/m0/s1
InChIKeyYWRTYYZDAMYRCV-MOKVOYLWSA-N
MW341.40 g/mol
LogP2.64
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 134878632) 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)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate
PubChem CID134878632
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O
InChIInChI=1S/C17H27NO6/c1-7-8-9-12-10-13(15(20)22-6)18(14(12)23-11(2)19)16(21)24-17(3,4)5/h7,12-14H,1,8-10H2,2-6H3/t12?,13-,14?/m0/s1
InChIKeyYWRTYYZDAMYRCV-MOKVOYLWSA-N
XLogP2.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.64
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)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate (CID 134878632) is 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate is C=CCCC1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YWRTYYZDAMYRCV-MOKVOYLWSA-N. The full InChI is InChI=1S/C17H27NO6/c1-7-8-9-12-10-13(15(20)22-6)18(14(12)23-11(2)19)16(21)24-17(3,4)5/h7,12-14H,1,8-10H2,2-6H3/t12?,13-,14?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.64, 5 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)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134878632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).