methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate

C14H16ClNO3 — CID 91672482

IUPACmethyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2ccco2)n(C(C)C)c1C
InChIInChI=1S/C14H16ClNO3/c1-8(2)16-9(3)11(14(17)18-4)12(15)13(16)10-6-5-7-19-10/h5-8H,1-4H3
InChIKeyDSPYUKMJCCGVOT-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.08
Rot. Bonds3

About methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate

methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 91672482) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID91672482
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2ccco2)n(C(C)C)c1C
InChIInChI=1S/C14H16ClNO3/c1-8(2)16-9(3)11(14(17)18-4)12(15)13(16)10-6-5-7-19-10/h5-8H,1-4H3
InChIKeyDSPYUKMJCCGVOT-UHFFFAOYSA-N
XLogP4.08
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate (CID 91672482) is methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)c1c(Cl)c(-c2ccco2)n(C(C)C)c1C.
What is the InChIKey of methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is DSPYUKMJCCGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8(2)16-9(3)11(14(17)18-4)12(15)13(16)10-6-5-7-19-10/h5-8H,1-4H3.
What are the key properties of methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate?
methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 91672482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).