methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate

C12H18N2O3 — CID 5459679

IUPACmethyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1(C)C(=O)NCC1CC1
InChIInChI=1S/C12H18N2O3/c1-12(10(15)13-8-9-4-5-9)6-3-7-14(12)11(16)17-2/h3,6,9H,4-5,7-8H2,1-2H3,(H,13,15)
InChIKeyIIDDORVEWPNVGX-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.91
Rot. Bonds3

About methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate

methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 5459679) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID5459679
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1(C)C(=O)NCC1CC1
InChIInChI=1S/C12H18N2O3/c1-12(10(15)13-8-9-4-5-9)6-3-7-14(12)11(16)17-2/h3,6,9H,4-5,7-8H2,1-2H3,(H,13,15)
InChIKeyIIDDORVEWPNVGX-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate (CID 5459679) is methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate is COC(=O)N1CC=CC1(C)C(=O)NCC1CC1.
What is the InChIKey of methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is IIDDORVEWPNVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(10(15)13-8-9-4-5-9)6-3-7-14(12)11(16)17-2/h3,6,9H,4-5,7-8H2,1-2H3,(H,13,15).
What are the key properties of methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate?
methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).