3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole

C12H21NO — CID 174282605

IUPAC3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole
SMILESCC/C=C\C1=C(CC)CNC1COC
InChIInChI=1S/C12H21NO/c1-4-6-7-11-10(5-2)8-13-12(11)9-14-3/h6-7,12-13H,4-5,8-9H2,1-3H3/b7-6-
InChIKeyPBWGHYASFFCETR-SREVYHEPSA-N
MW195.31 g/mol
LogP2.28
Rot. Bonds5

About 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole

3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole (PubChem CID 174282605) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole
PubChem CID174282605
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole
SMILESCC/C=C\C1=C(CC)CNC1COC
InChIInChI=1S/C12H21NO/c1-4-6-7-11-10(5-2)8-13-12(11)9-14-3/h6-7,12-13H,4-5,8-9H2,1-3H3/b7-6-
InChIKeyPBWGHYASFFCETR-SREVYHEPSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole (CID 174282605) is 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole is CC/C=C\C1=C(CC)CNC1COC.
What is the InChIKey of 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole?
The InChIKey is PBWGHYASFFCETR-SREVYHEPSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-7-11-10(5-2)8-13-12(11)9-14-3/h6-7,12-13H,4-5,8-9H2,1-3H3/b7-6-.
What are the key properties of 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole?
3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole has a molecular weight of 195.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 174282605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).