5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one

C13H17N3O2 — CID 115119055

IUPAC5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNC3CCNC3)ccc2o1
InChIInChI=1S/C13H17N3O2/c17-13-16-11-7-9(1-2-12(11)18-13)3-6-15-10-4-5-14-8-10/h1-2,7,10,14-15H,3-6,8H2,(H,16,17)
InChIKeyVZQPAVZJTOOWIH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.62
Rot. Bonds4

About 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one

5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115119055) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115119055
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNC3CCNC3)ccc2o1
InChIInChI=1S/C13H17N3O2/c17-13-16-11-7-9(1-2-12(11)18-13)3-6-15-10-4-5-14-8-10/h1-2,7,10,14-15H,3-6,8H2,(H,16,17)
InChIKeyVZQPAVZJTOOWIH-UHFFFAOYSA-N
XLogP0.62
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
CID 115119054
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110665286
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
CID 110665364
N-[2-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-amine
CID 115119037
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115243683
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
5-(piperidin-4-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 79707132

Frequently Asked Questions

What is the IUPAC name of 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 115119055) is 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CCNC3CCNC3)ccc2o1.
What is the InChIKey of 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is VZQPAVZJTOOWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13-16-11-7-9(1-2-12(11)18-13)3-6-15-10-4-5-14-8-10/h1-2,7,10,14-15H,3-6,8H2,(H,16,17).
What are the key properties of 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pyrrolidin-3-ylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115119055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).