tert-butyl 3-methylpyrrole-1-carboxylate

C10H15NO2 — CID 58101914

IUPACtert-butyl 3-methylpyrrole-1-carboxylate
SMILESCc1ccn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H15NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-7H,1-4H3
InChIKeyFHRZYXLFRUBYPC-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.58
Rot. Bonds

About tert-butyl 3-methylpyrrole-1-carboxylate

tert-butyl 3-methylpyrrole-1-carboxylate (PubChem CID 58101914) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is tert-butyl 3-methylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylpyrrole-1-carboxylate
PubChem CID58101914
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Nametert-butyl 3-methylpyrrole-1-carboxylate
SMILESCc1ccn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H15NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-7H,1-4H3
InChIKeyFHRZYXLFRUBYPC-UHFFFAOYSA-N
XLogP2.58
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-Butoxycarbonyl)-2-pyrroleboronic Acid
CID 2734321
Methyl 1H-pyrrole-1-carboxylate
CID 77962
tert-butyl 2-bromo-1H-pyrrole-1-carboxylate
CID 545437
tert-butyl 1H-pyrrole-1-carboxylate
CID 643494
N-Boc-2-Hydroxydimethylsilanyl-pyrrole
CID 12168051
N-Acetylpyrrole
CID 521947
1,3-dimethyl-1H-pyrrole
CID 10964417
Tert-butyl 2-trimethylsilylpyrrole-1-carboxylate
CID 12679448
1-Acetyl-3-methylpyrrole
CID 12399782
1-Boc-pyrrole-2-boronic acid, pinacol ester
CID 46739108
tert-butyl N-[(1H-pyrrol-3-yl)methyl]carbamate
CID 106385418
1H-pyrrole-1-carboxylic acid
CID 3417815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-methylpyrrole-1-carboxylate (CID 58101914) is tert-butyl 3-methylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylpyrrole-1-carboxylate is Cc1ccn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-methylpyrrole-1-carboxylate?
The InChIKey is FHRZYXLFRUBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 3-methylpyrrole-1-carboxylate?
tert-butyl 3-methylpyrrole-1-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylpyrrole-1-carboxylate is sourced from PubChem (CID 58101914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).