methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate

C6H9NO2 — CID 14102691

IUPACmethyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC=N1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyUUOIGFORPIYIRI-YFKPBYRVSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds1

About methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 14102691) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID14102691
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC=N1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyUUOIGFORPIYIRI-YFKPBYRVSA-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 (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 14102691) is methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1CCC=N1.
What is the InChIKey of methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is UUOIGFORPIYIRI-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h4-5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S)-3,4-dihydro-2H-pyrrole-2-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 (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 14102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).