amino 4-(1,3-benzoxazol-2-yl)butanoate

C11H12N2O3 — CID 174418719

IUPACamino 4-(1,3-benzoxazol-2-yl)butanoate
SMILESNOC(=O)CCCc1nc2ccccc2o1
InChIInChI=1S/C11H12N2O3/c12-16-11(14)7-3-6-10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7,12H2
InChIKeySJPBLGABOSWYEW-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.57
Rot. Bonds4

About amino 4-(1,3-benzoxazol-2-yl)butanoate

amino 4-(1,3-benzoxazol-2-yl)butanoate (PubChem CID 174418719) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is amino 4-(1,3-benzoxazol-2-yl)butanoate.

Molecular Properties

Compound Nameamino 4-(1,3-benzoxazol-2-yl)butanoate
PubChem CID174418719
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameamino 4-(1,3-benzoxazol-2-yl)butanoate
SMILESNOC(=O)CCCc1nc2ccccc2o1
InChIInChI=1S/C11H12N2O3/c12-16-11(14)7-3-6-10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7,12H2
InChIKeySJPBLGABOSWYEW-UHFFFAOYSA-N
XLogP1.57
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
2-pentyl-1,3-benzoxazole
CID 23425
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
(3S,6S)-1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
CID 95584989
1-[4-(1,3-benzoxazol-2-yl)butanoyl]-6-methylpiperidine-3-carboxamide
CID 56820047
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
4-(1,3-benzoxazol-2-yl)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 100511008
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
4-(1,3-benzoxazol-2-yl)-N-[2-(4-tert-butylphenoxy)ethyl]butanamide
CID 39278562

Frequently Asked Questions

What is the IUPAC name of amino 4-(1,3-benzoxazol-2-yl)butanoate?
The IUPAC name of amino 4-(1,3-benzoxazol-2-yl)butanoate (CID 174418719) is amino 4-(1,3-benzoxazol-2-yl)butanoate.
What is the SMILES notation for amino 4-(1,3-benzoxazol-2-yl)butanoate?
The canonical SMILES for amino 4-(1,3-benzoxazol-2-yl)butanoate is NOC(=O)CCCc1nc2ccccc2o1.
What is the InChIKey of amino 4-(1,3-benzoxazol-2-yl)butanoate?
The InChIKey is SJPBLGABOSWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-16-11(14)7-3-6-10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7,12H2.
What are the key properties of amino 4-(1,3-benzoxazol-2-yl)butanoate?
amino 4-(1,3-benzoxazol-2-yl)butanoate has a molecular weight of 220.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-(1,3-benzoxazol-2-yl)butanoate is sourced from PubChem (CID 174418719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).