2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid

C12H18N2O3 — CID 79265767

IUPAC2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid
SMILESCn1cccc1C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-12(2,3)14(8-10(15)16)11(17)9-6-5-7-13(9)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeySUBLLUSHEDKTIY-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.35
Rot. Bonds3

About 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid

2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid (PubChem CID 79265767) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid
PubChem CID79265767
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid
SMILESCn1cccc1C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-12(2,3)14(8-10(15)16)11(17)9-6-5-7-13(9)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeySUBLLUSHEDKTIY-UHFFFAOYSA-N
XLogP1.35
TPSA62.54 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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl-(1-cyclobutylpyrrole-2-carbonyl)amino]acetic acid
CID 114608980
2-(4-hydroxy-N-(1-methylpyrrole-2-carbonyl)anilino)acetic acid
CID 60832479
2-(4-chloro-N-(1-methylpyrrole-2-carbonyl)anilino)acetic acid
CID 60826824
2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
CID 79265860
N,N-diethyl-1-methylpyrrole-2-carboxamide
CID 60654004
2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
CID 79262023
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-1-methylpyrrole-2-carboxamide
CID 71944585
2-(4-tert-butyl-N-methylanilino)-1-(1-methylpyrrol-2-yl)ethanone
CID 124628912
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
2,2-dimethyl-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 81369355
2-[tert-butyl-(1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 79266390
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 43596000

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid (CID 79265767) is 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid is Cn1cccc1C(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is SUBLLUSHEDKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)14(8-10(15)16)11(17)9-6-5-7-13(9)4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid?
2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 238.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 79265767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).