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

C6H9NO2 — CID 141309340

IUPACmethyl 3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC=NC1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-2-3-7-4-5/h3,5H,2,4H2,1H3
InChIKeyXQWQLYXLOAHQCP-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.25
Rot. Bonds1

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

methyl 3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 141309340) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl 3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID141309340
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl 3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC=NC1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-2-3-7-4-5/h3,5H,2,4H2,1H3
InChIKeyXQWQLYXLOAHQCP-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methoxy-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 167715771
Ethyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 45089954
ethyl 3,4-dihydro-2H-pyrrole-3-carboxylate
CID 53894507
3-(Methyliminomethyl)oxolan-2-one
CID 91375779
3-(Ethyliminomethyl)oxolan-2-one
CID 123902192
methyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 153882519
propyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 157068029

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 3,4-dihydro-2H-pyrrole-3-carboxylate (CID 141309340) is methyl 3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)C1CC=NC1.
What is the InChIKey of methyl 3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is XQWQLYXLOAHQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)5-2-3-7-4-5/h3,5H,2,4H2,1H3.
What are the key properties of methyl 3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl 3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.25, 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-3-carboxylate is sourced from PubChem (CID 141309340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).