methyl (2R)-2-pyrrol-1-ylbutanoate

C9H13NO2 — CID 100793863

IUPACmethyl (2R)-2-pyrrol-1-ylbutanoate
SMILESCC[C@H](C(=O)OC)n1cccc1
InChIInChI=1S/C9H13NO2/c1-3-8(9(11)12-2)10-6-4-5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyJAHCLVMRSXJPLO-MRVPVSSYSA-N
MW167.21 g/mol
LogP1.61
Rot. Bonds3

About methyl (2R)-2-pyrrol-1-ylbutanoate

methyl (2R)-2-pyrrol-1-ylbutanoate (PubChem CID 100793863) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (2R)-2-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-pyrrol-1-ylbutanoate
PubChem CID100793863
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (2R)-2-pyrrol-1-ylbutanoate
SMILESCC[C@H](C(=O)OC)n1cccc1
InChIInChI=1S/C9H13NO2/c1-3-8(9(11)12-2)10-6-4-5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyJAHCLVMRSXJPLO-MRVPVSSYSA-N
XLogP1.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-pyrrol-1-ylbutanoate?
The IUPAC name of methyl (2R)-2-pyrrol-1-ylbutanoate (CID 100793863) is methyl (2R)-2-pyrrol-1-ylbutanoate.
What is the SMILES notation for methyl (2R)-2-pyrrol-1-ylbutanoate?
The canonical SMILES for methyl (2R)-2-pyrrol-1-ylbutanoate is CC[C@H](C(=O)OC)n1cccc1.
What is the InChIKey of methyl (2R)-2-pyrrol-1-ylbutanoate?
The InChIKey is JAHCLVMRSXJPLO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8(9(11)12-2)10-6-4-5-7-10/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-pyrrol-1-ylbutanoate?
methyl (2R)-2-pyrrol-1-ylbutanoate has a molecular weight of 167.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-pyrrol-1-ylbutanoate is sourced from PubChem (CID 100793863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).