CID 134957608

C16H17NO4 — CID 134957608

IUPAC—
SMILESCOc1ccc2c(c1)[C@]1(C=C[C@]3(CCCO3)O1)C(=O)N2C
InChIInChI=1S/C16H17NO4/c1-17-13-5-4-11(19-2)10-12(13)16(14(17)18)8-7-15(21-16)6-3-9-20-15/h4-5,7-8,10H,3,6,9H2,1-2H3/t15-,16+/m0/s1
InChIKeyQIKOSNRFEQXZAO-JKSUJKDBSA-N
MW287.31 g/mol
LogP1.96
Rot. Bonds1

About CID 134957608

CID 134957608 (PubChem CID 134957608) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol.

Molecular Properties

Compound NameCID 134957608
PubChem CID134957608
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name—
SMILESCOc1ccc2c(c1)[C@]1(C=C[C@]3(CCCO3)O1)C(=O)N2C
InChIInChI=1S/C16H17NO4/c1-17-13-5-4-11(19-2)10-12(13)16(14(17)18)8-7-15(21-16)6-3-9-20-15/h4-5,7-8,10H,3,6,9H2,1-2H3/t15-,16+/m0/s1
InChIKeyQIKOSNRFEQXZAO-JKSUJKDBSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134957608?
The IUPAC name of CID 134957608 (CID 134957608) is not available.
What is the SMILES notation for CID 134957608?
The canonical SMILES for CID 134957608 is COc1ccc2c(c1)[C@]1(C=C[C@]3(CCCO3)O1)C(=O)N2C.
What is the InChIKey of CID 134957608?
The InChIKey is QIKOSNRFEQXZAO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17-13-5-4-11(19-2)10-12(13)16(14(17)18)8-7-15(21-16)6-3-9-20-15/h4-5,7-8,10H,3,6,9H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of CID 134957608?
CID 134957608 has a molecular weight of 287.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134957608 is sourced from PubChem (CID 134957608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).