CID 134854894

C14H22NO3 — CID 134854894

IUPAC—
SMILESCC(C)C(c1ccccc1)N([O])C(C)(CO)CO
InChIInChI=1S/C14H22NO3/c1-11(2)13(12-7-5-4-6-8-12)15(18)14(3,9-16)10-17/h4-8,11,13,16-17H,9-10H2,1-3H3
InChIKeyLTHYHFYXFGWFAI-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.77
Rot. Bonds6

About CID 134854894

CID 134854894 (PubChem CID 134854894) has the molecular formula C14H22NO3 and a molecular weight of 252.33 g/mol.

Molecular Properties

Compound NameCID 134854894
PubChem CID134854894
Molecular FormulaC14H22NO3
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name—
SMILESCC(C)C(c1ccccc1)N([O])C(C)(CO)CO
InChIInChI=1S/C14H22NO3/c1-11(2)13(12-7-5-4-6-8-12)15(18)14(3,9-16)10-17/h4-8,11,13,16-17H,9-10H2,1-3H3
InChIKeyLTHYHFYXFGWFAI-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134854894?
The IUPAC name of CID 134854894 (CID 134854894) is not available.
What is the SMILES notation for CID 134854894?
The canonical SMILES for CID 134854894 is CC(C)C(c1ccccc1)N([O])C(C)(CO)CO.
What is the InChIKey of CID 134854894?
The InChIKey is LTHYHFYXFGWFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO3/c1-11(2)13(12-7-5-4-6-8-12)15(18)14(3,9-16)10-17/h4-8,11,13,16-17H,9-10H2,1-3H3.
What are the key properties of CID 134854894?
CID 134854894 has a molecular weight of 252.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134854894 is sourced from PubChem (CID 134854894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).