methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C8H13NO2 — CID 122451420

IUPACmethyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C(C)=N1
InChIInChI=1S/C8H13NO2/c1-5-4-7(8(10)11-3)9-6(5)2/h5,7H,4H2,1-3H3/t5-,7-/m0/s1
InChIKeyAZGQTIXNXODQGE-FSPLSTOPSA-N
MW155.20 g/mol
LogP1.03
Rot. Bonds1

About methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 122451420) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID122451420
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C(C)=N1
InChIInChI=1S/C8H13NO2/c1-5-4-7(8(10)11-3)9-6(5)2/h5,7H,4H2,1-3H3/t5-,7-/m0/s1
InChIKeyAZGQTIXNXODQGE-FSPLSTOPSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 122451420) is methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1C[C@H](C)C(C)=N1.
What is the InChIKey of methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is AZGQTIXNXODQGE-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-4-7(8(10)11-3)9-6(5)2/h5,7H,4H2,1-3H3/t5-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 122451420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).