(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol

C11H19NO2 — CID 91206485

IUPAC(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol
SMILESCOC(O)c1[nH]c(C(C)(C)C)cc1C
InChIInChI=1S/C11H19NO2/c1-7-6-8(11(2,3)4)12-9(7)10(13)14-5/h6,10,12-13H,1-5H3
InChIKeyXVLONLANNIZNIP-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.26
Rot. Bonds2

About (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol

(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol (PubChem CID 91206485) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol.

Molecular Properties

Compound Name(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol
PubChem CID91206485
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol
SMILESCOC(O)c1[nH]c(C(C)(C)C)cc1C
InChIInChI=1S/C11H19NO2/c1-7-6-8(11(2,3)4)12-9(7)10(13)14-5/h6,10,12-13H,1-5H3
InChIKeyXVLONLANNIZNIP-UHFFFAOYSA-N
XLogP2.26
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxy-(3-methyl-1H-pyrrol-2-yl)methanol
CID 167286311
1-[5-tert-butyl-2-[hydroxy(methoxy)methyl]-1H-pyrrol-3-yl]-7-(4-hydroxyphenyl)-2,3,6-trimethyloctan-4-one
CID 91027992
(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
CID 22946467
(2-tert-butyl-1H-imidazol-5-yl)-methoxymethanol
CID 154965158
5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 165441475
3,5-ditert-butyl-2-methyl-1H-pyrrole
CID 163737684
3-amino-1-(3,5-dimethyl-1H-pyrrol-2-yl)propane-1,2-diol
CID 170829345
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile
CID 171871582
2-tert-butyl-3,5-dimethyl-1H-pyrrole
CID 130016450
2-tert-butyl-5-fluoro-7-methyl-1H-indole
CID 65337961
methoxy-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
CID 163764964
(4-tert-butylphenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61080698

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol?
The IUPAC name of (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol (CID 91206485) is (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol.
What is the SMILES notation for (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol?
The canonical SMILES for (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol is COC(O)c1[nH]c(C(C)(C)C)cc1C.
What is the InChIKey of (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol?
The InChIKey is XVLONLANNIZNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7-6-8(11(2,3)4)12-9(7)10(13)14-5/h6,10,12-13H,1-5H3.
What are the key properties of (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol?
(5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol has a molecular weight of 197.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-methyl-1H-pyrrol-2-yl)-methoxymethanol is sourced from PubChem (CID 91206485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).