methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate

C12H16N2O3 — CID 115184286

IUPACmethyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccc[nH]2)CCC1
InChIInChI=1S/C12H16N2O3/c1-17-11(16)12(5-3-6-12)10(15)14-8-9-4-2-7-13-9/h2,4,7,13H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyHVKUALJLSYSZOJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.97
Rot. Bonds4

About methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate

methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate (PubChem CID 115184286) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate
PubChem CID115184286
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccc[nH]2)CCC1
InChIInChI=1S/C12H16N2O3/c1-17-11(16)12(5-3-6-12)10(15)14-8-9-4-2-7-13-9/h2,4,7,13H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyHVKUALJLSYSZOJ-UHFFFAOYSA-N
XLogP0.97
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxymethyl)-N-(1H-pyrrol-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184067
methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 115184298
ethyl N-(1H-pyrrol-2-ylmethyl)carbamate
CID 110374915
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
N-(1H-pyrrol-2-ylmethyl)cyclopentanecarboxamide
CID 110461302
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
N'-(1H-pyrrol-2-ylmethyl)oxamide
CID 115191836
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
N-(methoxymethyl)-1-(1H-pyrrol-2-yl)methanamine
CID 115258536
methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
CID 62329227
4-phenoxy-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 110443440

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate (CID 115184286) is methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate is COC(=O)C1(C(=O)NCc2ccc[nH]2)CCC1.
What is the InChIKey of methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate?
The InChIKey is HVKUALJLSYSZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-11(16)12(5-3-6-12)10(15)14-8-9-4-2-7-13-9/h2,4,7,13H,3,5-6,8H2,1H3,(H,14,15).
What are the key properties of methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate?
methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 115184286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).