methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate

C10H17NO2 — CID 58468604

IUPACmethyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CN=C(C(C)(C)C)C1
InChIInChI=1S/C10H17NO2/c1-10(2,3)8-5-7(6-11-8)9(12)13-4/h7H,5-6H2,1-4H3
InChIKeyBUYCWXLRGWQGOX-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.67
Rot. Bonds1

About methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate

methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58468604) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58468604
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CN=C(C(C)(C)C)C1
InChIInChI=1S/C10H17NO2/c1-10(2,3)8-5-7(6-11-8)9(12)13-4/h7H,5-6H2,1-4H3
InChIKeyBUYCWXLRGWQGOX-UHFFFAOYSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(3,3-dimethylbutylimino)cyclopentane-1-carboxylate
CID 91391939
Ethyl 3-(ethoxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
CID 123186683
Ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate
CID 146535006
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpentanoate
CID 10965812
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-propylpentanoate
CID 11118146
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropanoate
CID 21781893
Methyl 1-(3,4-Dihydro-2H-pyrrol-5-yl)cyclopropane-1-carboxylate
CID 176467836

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58468604) is methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)C1CN=C(C(C)(C)C)C1.
What is the InChIKey of methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is BUYCWXLRGWQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)8-5-7(6-11-8)9(12)13-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58468604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).