methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate

C10H15NO2 — CID 116927561

IUPACmethyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)C(C)(C)Cc1cc[nH]c1
InChIInChI=1S/C10H15NO2/c1-10(2,9(12)13-3)6-8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3
InChIKeyOMGCZDKIUFXXKT-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.76
Rot. Bonds3

About methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate

methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate (PubChem CID 116927561) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
PubChem CID116927561
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)C(C)(C)Cc1cc[nH]c1
InChIInChI=1S/C10H15NO2/c1-10(2,9(12)13-3)6-8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3
InChIKeyOMGCZDKIUFXXKT-UHFFFAOYSA-N
XLogP1.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384571
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea
CID 66407217
2-amino-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 83530042
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
1-(2,2-dimethylpropyl)-3-(1H-pyrrol-3-ylmethyl)urea
CID 110775133
methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
CID 116927593

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate (CID 116927561) is methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate is COC(=O)C(C)(C)Cc1cc[nH]c1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate?
The InChIKey is OMGCZDKIUFXXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,9(12)13-3)6-8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate?
methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate has a molecular weight of 181.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 116927561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).