3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid

C16H17NO4 — CID 17040108

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyPPCLHPCNVVTJAE-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.88
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid (PubChem CID 17040108) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid
PubChem CID17040108
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyPPCLHPCNVVTJAE-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid (CID 17040108) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid?
The InChIKey is PPCLHPCNVVTJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 17040108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).