tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate

C18H24N2O2 — CID 102041016

IUPACtert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)n1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-14-10-11-16(12-19-17(21)22-18(2,3)4)20(14)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,19,21)
InChIKeyAINBPWLSCPEPAL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate

tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate (PubChem CID 102041016) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
PubChem CID102041016
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nametert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)n1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-14-10-11-16(12-19-17(21)22-18(2,3)4)20(14)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,19,21)
InChIKeyAINBPWLSCPEPAL-UHFFFAOYSA-N
XLogP3.87
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate (CID 102041016) is tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate is Cc1ccc(CNC(=O)OC(C)(C)C)n1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate?
The InChIKey is AINBPWLSCPEPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14-10-11-16(12-19-17(21)22-18(2,3)4)20(14)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate?
tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate has a molecular weight of 300.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 102041016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).