3-tert-butyl-4-ethoxy-1H-pyrrole

C10H17NO — CID 139787790

IUPAC3-tert-butyl-4-ethoxy-1H-pyrrole
SMILESCCOc1c[nH]cc1C(C)(C)C
InChIInChI=1S/C10H17NO/c1-5-12-9-7-11-6-8(9)10(2,3)4/h6-7,11H,5H2,1-4H3
InChIKeyYLPWCMFPBWFZEB-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.71
Rot. Bonds2

About 3-tert-butyl-4-ethoxy-1H-pyrrole

3-tert-butyl-4-ethoxy-1H-pyrrole (PubChem CID 139787790) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-tert-butyl-4-ethoxy-1H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-4-ethoxy-1H-pyrrole
PubChem CID139787790
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-tert-butyl-4-ethoxy-1H-pyrrole
SMILESCCOc1c[nH]cc1C(C)(C)C
InChIInChI=1S/C10H17NO/c1-5-12-9-7-11-6-8(9)10(2,3)4/h6-7,11H,5H2,1-4H3
InChIKeyYLPWCMFPBWFZEB-UHFFFAOYSA-N
XLogP2.71
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole
CID 59030081
2-tert-butyl-6-ethoxy-4-sulfanylphenol
CID 174908633
3-[(Z)-2-bromo-1-chloroethenyl]-4-ethoxy-1H-pyrrole
CID 118900149
2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
CID 58136889
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257
(2-tert-butylphenyl)-(2-ethoxyphenyl)methanamine
CID 115853781
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
1-[2-(3-tert-butyl-4-ethoxyphenyl)ethyl]piperazine
CID 82263880
(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
CID 82263872
2-(4-tert-butyl-5-ethoxy-2-methylphenyl)ethanamine
CID 170888098

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethoxy-1H-pyrrole?
The IUPAC name of 3-tert-butyl-4-ethoxy-1H-pyrrole (CID 139787790) is 3-tert-butyl-4-ethoxy-1H-pyrrole.
What is the SMILES notation for 3-tert-butyl-4-ethoxy-1H-pyrrole?
The canonical SMILES for 3-tert-butyl-4-ethoxy-1H-pyrrole is CCOc1c[nH]cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-ethoxy-1H-pyrrole?
The InChIKey is YLPWCMFPBWFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-12-9-7-11-6-8(9)10(2,3)4/h6-7,11H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-4-ethoxy-1H-pyrrole?
3-tert-butyl-4-ethoxy-1H-pyrrole has a molecular weight of 167.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-ethoxy-1H-pyrrole is sourced from PubChem (CID 139787790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).