CID 58607754

C12H17BN2O5 — CID 58607754

IUPAC—
SMILES[B]C(=O)N[C@H](C=CC(=O)OCC)C[C@@H]1OCCNC1=O
InChIInChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18)/t8-,9+/m1/s1
InChIKeyUOTJJVFJAMJIEL-BDAKNGLRSA-N
MW280.09 g/mol
LogP-0.74
Rot. Bonds6

About CID 58607754

CID 58607754 (PubChem CID 58607754) has the molecular formula C12H17BN2O5 and a molecular weight of 280.09 g/mol.

Molecular Properties

Compound NameCID 58607754
PubChem CID58607754
Molecular FormulaC12H17BN2O5
Molecular Weight280.09 g/mol
Exact Mass280.12
IUPAC Name—
SMILES[B]C(=O)N[C@H](C=CC(=O)OCC)C[C@@H]1OCCNC1=O
InChIInChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18)/t8-,9+/m1/s1
InChIKeyUOTJJVFJAMJIEL-BDAKNGLRSA-N
XLogP-0.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58607754?
The IUPAC name of CID 58607754 (CID 58607754) is not available.
What is the SMILES notation for CID 58607754?
The canonical SMILES for CID 58607754 is [B]C(=O)N[C@H](C=CC(=O)OCC)C[C@@H]1OCCNC1=O.
What is the InChIKey of CID 58607754?
The InChIKey is UOTJJVFJAMJIEL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18)/t8-,9+/m1/s1.
What are the key properties of CID 58607754?
CID 58607754 has a molecular weight of 280.09 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58607754 is sourced from PubChem (CID 58607754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).