1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate

C14H21NO4 — CID 67387068

IUPAC1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1C=C(C2CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10(9-5-6-9)7-11(15)12(16)18-4/h7,9,11H,5-6,8H2,1-4H3
InChIKeyKLYWYTXGQMJSGS-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.12
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 67387068) 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 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID67387068
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1C=C(C2CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10(9-5-6-9)7-11(15)12(16)18-4/h7,9,11H,5-6,8H2,1-4H3
InChIKeyKLYWYTXGQMJSGS-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate
CID 141480956
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride
CID 141480955
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 67387068) is 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)C1C=C(C2CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is KLYWYTXGQMJSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10(9-5-6-9)7-11(15)12(16)18-4/h7,9,11H,5-6,8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.12, 2 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 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 67387068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).