4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C13H17NO4 — CID 66878017

IUPAC4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cc(CN)ccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10-6-8(7-14)4-5-9(10)11(15)16/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyGBYPNHOAQRPCLD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.80
Rot. Bonds3

About 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 66878017) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID66878017
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cc(CN)ccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10-6-8(7-14)4-5-9(10)11(15)16/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyGBYPNHOAQRPCLD-UHFFFAOYSA-N
XLogP1.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 66878017) is 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC(C)(C)OC(=O)c1cc(CN)ccc1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is GBYPNHOAQRPCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10-6-8(7-14)4-5-9(10)11(15)16/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 66878017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).