1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate

C14H21NO4 — CID 169193595

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESC=CCC1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6,8,11H,1,7,9H2,2-5H3/t11-/m0/s1
InChIKeyXQVNYHIUMBDYCK-NSHDSACASA-N
MW267.32 g/mol
LogP2.28
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 169193595) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID169193595
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESC=CCC1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6,8,11H,1,7,9H2,2-5H3/t11-/m0/s1
InChIKeyXQVNYHIUMBDYCK-NSHDSACASA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 169193595) is 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate is C=CCC1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is XQVNYHIUMBDYCK-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-6-7-10-8-11(12(16)18-5)15(9-10)13(17)19-14(2,3)4/h6,8,11H,1,7,9H2,2-5H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 169193595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).