[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate

C14H22N2O3 — CID 66672660

IUPAC[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
SMILESCC(=O)N[C@](C)(CCc1cccn1C)COC(C)=O
InChIInChI=1S/C14H22N2O3/c1-11(17)15-14(3,10-19-12(2)18)8-7-13-6-5-9-16(13)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)/t14-/m1/s1
InChIKeyAPDQUSJIHZTDTI-CQSZACIVSA-N
MW266.34 g/mol
LogP1.42
Rot. Bonds6

About [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate

[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate (PubChem CID 66672660) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
PubChem CID66672660
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
SMILESCC(=O)N[C@](C)(CCc1cccn1C)COC(C)=O
InChIInChI=1S/C14H22N2O3/c1-11(17)15-14(3,10-19-12(2)18)8-7-13-6-5-9-16(13)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)/t14-/m1/s1
InChIKeyAPDQUSJIHZTDTI-CQSZACIVSA-N
XLogP1.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-methyl-4-(1-methylpyrrol-2-yl)butan-1-ol
CID 66672978
Ethyl 2-[2-[2-(trifluoromethyl)azepan-2-yl]pyrrol-1-yl]acetate
CID 102430629
Ethyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 11500750
Methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 11573141
1-[2-Tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]ethanone
CID 11580165
Tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 11653211
(2R)-2-amino-2-methyl-4-(1-ethylpyrrol-2-yl)butan-1-ol
CID 18448118
(4R)-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-2-one
CID 18448138
[2-Acetamido-2-(acetyloxymethyl)-3-pyridin-2-ylpropyl] acetate
CID 21849428
[2-Acetamido-2-(acetyloxymethyl)-3-(5-butyl-2-pyridinyl)propyl] acetate
CID 21849548
[2-Acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
CID 23031284
4-Methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-2-one
CID 23031307

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate?
The IUPAC name of [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate (CID 66672660) is [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate.
What is the SMILES notation for [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate?
The canonical SMILES for [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate is CC(=O)N[C@](C)(CCc1cccn1C)COC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate?
The InChIKey is APDQUSJIHZTDTI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(17)15-14(3,10-19-12(2)18)8-7-13-6-5-9-16(13)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)/t14-/m1/s1.
What are the key properties of [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate?
[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate has a molecular weight of 266.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate is sourced from PubChem (CID 66672660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).