propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate

C11H17NO2 — CID 133060506

IUPACpropan-2-yl 1-propan-2-ylpyrrole-3-carboxylate
SMILESCC(C)OC(=O)c1ccn(C(C)C)c1
InChIInChI=1S/C11H17NO2/c1-8(2)12-6-5-10(7-12)11(13)14-9(3)4/h5-9H,1-4H3
InChIKeyYPYKLYFPDOZNJY-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.63
Rot. Bonds3

About propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate

propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 133060506) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-propan-2-ylpyrrole-3-carboxylate
PubChem CID133060506
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namepropan-2-yl 1-propan-2-ylpyrrole-3-carboxylate
SMILESCC(C)OC(=O)c1ccn(C(C)C)c1
InChIInChI=1S/C11H17NO2/c1-8(2)12-6-5-10(7-12)11(13)14-9(3)4/h5-9H,1-4H3
InChIKeyYPYKLYFPDOZNJY-UHFFFAOYSA-N
XLogP2.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone
CID 154199158
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CID 54602710
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propan-2-yl 4-ethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate (CID 133060506) is propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate is CC(C)OC(=O)c1ccn(C(C)C)c1.
What is the InChIKey of propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is YPYKLYFPDOZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(2)12-6-5-10(7-12)11(13)14-9(3)4/h5-9H,1-4H3.
What are the key properties of propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate?
propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 133060506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).