5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid

C16H17NO5 — CID 58993409

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-11-6-4-10(5-7-11)12-8-9-13(21-12)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyOSRWSEOLCQIDEY-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.99
Rot. Bonds3

About 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid (PubChem CID 58993409) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid
PubChem CID58993409
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-11-6-4-10(5-7-11)12-8-9-13(21-12)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyOSRWSEOLCQIDEY-UHFFFAOYSA-N
XLogP3.99
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid (CID 58993409) is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is OSRWSEOLCQIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-11-6-4-10(5-7-11)12-8-9-13(21-12)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 58993409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).