(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H24FNO5 — CID 175066115

IUPAC(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CO)C(C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H24FNO5/c1-11(10-20)17(5,19-15(22)24-16(2,3)4)14(21)23-13-8-6-12(18)7-9-13/h6-9,11,20H,10H2,1-5H3,(H,19,22)
InChIKeyPHFHSAKPETVDNS-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.64
Rot. Bonds5

About (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175066115) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID175066115
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CO)C(C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H24FNO5/c1-11(10-20)17(5,19-15(22)24-16(2,3)4)14(21)23-13-8-6-12(18)7-9-13/h6-9,11,20H,10H2,1-5H3,(H,19,22)
InChIKeyPHFHSAKPETVDNS-UHFFFAOYSA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175066115) is (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(CO)C(C)(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PHFHSAKPETVDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-11(10-20)17(5,19-15(22)24-16(2,3)4)14(21)23-13-8-6-12(18)7-9-13/h6-9,11,20H,10H2,1-5H3,(H,19,22).
What are the key properties of (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 341.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-hydroxy-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175066115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).