(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole

C11H21NO2 — CID 167692373

IUPAC(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole
SMILESCCCCC[C@@H]1NC(OC)C=C1OC
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-9-10(13-2)8-11(12-9)14-3/h8-9,11-12H,4-7H2,1-3H3/t9-,11?/m0/s1
InChIKeyQMWBRXURTBKFOH-FTNKSUMCSA-N
MW199.29 g/mol
LogP2.04
Rot. Bonds6

About (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole

(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole (PubChem CID 167692373) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole
PubChem CID167692373
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole
SMILESCCCCC[C@@H]1NC(OC)C=C1OC
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-9-10(13-2)8-11(12-9)14-3/h8-9,11-12H,4-7H2,1-3H3/t9-,11?/m0/s1
InChIKeyQMWBRXURTBKFOH-FTNKSUMCSA-N
XLogP2.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole?
The IUPAC name of (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole (CID 167692373) is (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole?
The canonical SMILES for (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole is CCCCC[C@@H]1NC(OC)C=C1OC.
What is the InChIKey of (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole?
The InChIKey is QMWBRXURTBKFOH-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-6-7-9-10(13-2)8-11(12-9)14-3/h8-9,11-12H,4-7H2,1-3H3/t9-,11?/m0/s1.
What are the key properties of (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole?
(2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole has a molecular weight of 199.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,5-dimethoxy-2-pentyl-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 167692373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).