[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate

C16H22FNO5 — CID 89312277

IUPAC[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc(OCF)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-10(2)14(19)22-12-8-6-7-11(21-9-17)13(12)18-15(20)23-16(3,4)5/h6-8,10H,9H2,1-5H3,(H,18,20)
InChIKeyHHVUQRUXQBABDY-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.90
Rot. Bonds5

About [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate

[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate (PubChem CID 89312277) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
PubChem CID89312277
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccc(OCF)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO5/c1-10(2)14(19)22-12-8-6-7-11(21-9-17)13(12)18-15(20)23-16(3,4)5/h6-8,10H,9H2,1-5H3,(H,18,20)
InChIKeyHHVUQRUXQBABDY-UHFFFAOYSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 174448482
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
CID 175150154
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[2-methoxy-6-(2-oxopropyl)phenyl]carbamate
CID 175297517
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785528
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The IUPAC name of [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate (CID 89312277) is [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate.
What is the SMILES notation for [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The canonical SMILES for [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cccc(OCF)c1NC(=O)OC(C)(C)C.
What is the InChIKey of [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
The InChIKey is HHVUQRUXQBABDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-10(2)14(19)22-12-8-6-7-11(21-9-17)13(12)18-15(20)23-16(3,4)5/h6-8,10H,9H2,1-5H3,(H,18,20).
What are the key properties of [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate?
[3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate has a molecular weight of 327.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate is sourced from PubChem (CID 89312277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).