methyl 3,4-dihydro-2H-pyrrole-5-carboxylate

C6H9NO2 — CID 11804770

IUPACmethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=NCCC1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-4H2,1H3
InChIKeyQGQXTZRMWMTPEE-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds1

About methyl 3,4-dihydro-2H-pyrrole-5-carboxylate

methyl 3,4-dihydro-2H-pyrrole-5-carboxylate (PubChem CID 11804770) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl 3,4-dihydro-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
PubChem CID11804770
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=NCCC1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-4H2,1H3
InChIKeyQGQXTZRMWMTPEE-UHFFFAOYSA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The IUPAC name of methyl 3,4-dihydro-2H-pyrrole-5-carboxylate (CID 11804770) is methyl 3,4-dihydro-2H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The canonical SMILES for methyl 3,4-dihydro-2H-pyrrole-5-carboxylate is COC(=O)C1=NCCC1.
What is the InChIKey of methyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The InChIKey is QGQXTZRMWMTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-4H2,1H3.
What are the key properties of methyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
methyl 3,4-dihydro-2H-pyrrole-5-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydro-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 11804770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).