1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one

C16H21N3O2 — CID 104510941

IUPAC1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)10-7-14(20)19(8-10)9-13-18-15-11(17)5-4-6-12(15)21-13/h4-6,10H,7-9,17H2,1-3H3
InChIKeyOWLLWVMRCZFIEL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.80
Rot. Bonds2

About 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104510941) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104510941
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)10-7-14(20)19(8-10)9-13-18-15-11(17)5-4-6-12(15)21-13/h4-6,10H,7-9,17H2,1-3H3
InChIKeyOWLLWVMRCZFIEL-UHFFFAOYSA-N
XLogP2.80
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-3-methylimidazolidin-2-one
CID 79995960
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79996082
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
CID 79996159
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
4-tert-butyl-1-[[6-(methylamino)-2-pyridinyl]methyl]pyrrolidin-2-one
CID 104512764
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 103530943
2-[(2-ethylpiperidin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995284
1-[2-(2-aminophenoxy)ethyl]-4-tert-butylpyrrolidin-2-one
CID 104510945
1-[(2-amino-5-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510939
4-tert-butyl-1-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl]pyrrolidin-2-one
CID 104512793
2-[(3,3-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995381
1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510943

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one (CID 104510941) is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(Cc2nc3c(N)cccc3o2)C1.
What is the InChIKey of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is OWLLWVMRCZFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)10-7-14(20)19(8-10)9-13-18-15-11(17)5-4-6-12(15)21-13/h4-6,10H,7-9,17H2,1-3H3.
What are the key properties of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one?
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104510941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).