tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C19H27NO4 — CID 11427589

IUPACtert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(=O)O1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C19H27NO4/c1-10-11(2)15(16(21)24-18(4,5)6)20-14(10)12(3)13-9-19(7,8)17(22)23-13/h20H,9H2,1-8H3/b13-12-
InChIKeyBYLHWPYFEFDLQU-SEYXRHQNSA-N
MW333.43 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11427589) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11427589
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(=O)O1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C19H27NO4/c1-10-11(2)15(16(21)24-18(4,5)6)20-14(10)12(3)13-9-19(7,8)17(22)23-13/h20H,9H2,1-8H3/b13-12-
InChIKeyBYLHWPYFEFDLQU-SEYXRHQNSA-N
XLogP4.29
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 11427589) is tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is C/C(=C1\CC(C)(C)C(=O)O1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BYLHWPYFEFDLQU-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H27NO4/c1-10-11(2)15(16(21)24-18(4,5)6)20-14(10)12(3)13-9-19(7,8)17(22)23-13/h20H,9H2,1-8H3/b13-12-.
What are the key properties of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11427589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).