6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one

C14H19N3O3 — CID 115425538

IUPAC6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC1CCCO
InChIInChI=1S/C14H19N3O3/c15-10-7-13-11(16-14(19)20-13)8-12(10)17-5-1-3-9(17)4-2-6-18/h7-9,18H,1-6,15H2,(H,16,19)
InChIKeyBTCVGHSTDPTOFI-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.44
Rot. Bonds4

About 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one

6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 115425538) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID115425538
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCC1CCCO
InChIInChI=1S/C14H19N3O3/c15-10-7-13-11(16-14(19)20-13)8-12(10)17-5-1-3-9(17)4-2-6-18/h7-9,18H,1-6,15H2,(H,16,19)
InChIKeyBTCVGHSTDPTOFI-UHFFFAOYSA-N
XLogP1.44
TPSA95.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one (CID 115425538) is 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CCCC1CCCO.
What is the InChIKey of 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BTCVGHSTDPTOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-10-7-13-11(16-14(19)20-13)8-12(10)17-5-1-3-9(17)4-2-6-18/h7-9,18H,1-6,15H2,(H,16,19).
What are the key properties of 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).