6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one

C14H19N3O2 — CID 116936028

IUPAC6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)CC3CCCN3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-5-4-9(7-13(12)19-14(17)18)11(15)8-10-3-2-6-16-10/h4-5,7,10-11,16H,2-3,6,8,15H2,1H3
InChIKeyRIUPNGVSBCBIRK-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.27
Rot. Bonds3

About 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one

6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116936028) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116936028
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)CC3CCCN3)ccc21
InChIInChI=1S/C14H19N3O2/c1-17-12-5-4-9(7-13(12)19-14(17)18)11(15)8-10-3-2-6-16-10/h4-5,7,10-11,16H,2-3,6,8,15H2,1H3
InChIKeyRIUPNGVSBCBIRK-UHFFFAOYSA-N
XLogP1.27
TPSA73.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[amino(morpholin-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116941185
1-(4-fluorophenyl)-2-pyrrolidin-2-ylethanamine
CID 116935942
1-(6-methylnaphthalen-2-yl)-2-pyrrolidin-2-ylethanamine
CID 116936059
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
2-[2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 55054065
2-pyrrolidin-2-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 116935941
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119312607
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938650
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrrolidin-2-ylethanamine
CID 116936032

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one (CID 116936028) is 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)CC3CCCN3)ccc21.
What is the InChIKey of 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is RIUPNGVSBCBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-12-5-4-9(7-13(12)19-14(17)18)11(15)8-10-3-2-6-16-10/h4-5,7,10-11,16H,2-3,6,8,15H2,1H3.
What are the key properties of 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116936028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).