tert-butyl 3-amino-5-hydroxy-2-methylbenzoate

C12H17NO3 — CID 133056466

IUPACtert-butyl 3-amino-5-hydroxy-2-methylbenzoate
SMILESCc1c(N)cc(O)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-7-9(5-8(14)6-10(7)13)11(15)16-12(2,3)4/h5-6,14H,13H2,1-4H3
InChIKeyFCISIGXAXILFHZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl 3-amino-5-hydroxy-2-methylbenzoate

tert-butyl 3-amino-5-hydroxy-2-methylbenzoate (PubChem CID 133056466) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 3-amino-5-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-hydroxy-2-methylbenzoate
PubChem CID133056466
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 3-amino-5-hydroxy-2-methylbenzoate
SMILESCc1c(N)cc(O)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-7-9(5-8(14)6-10(7)13)11(15)16-12(2,3)4/h5-6,14H,13H2,1-4H3
InChIKeyFCISIGXAXILFHZ-UHFFFAOYSA-N
XLogP2.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-hydroxy-2-methylbenzoate?
The IUPAC name of tert-butyl 3-amino-5-hydroxy-2-methylbenzoate (CID 133056466) is tert-butyl 3-amino-5-hydroxy-2-methylbenzoate.
What is the SMILES notation for tert-butyl 3-amino-5-hydroxy-2-methylbenzoate?
The canonical SMILES for tert-butyl 3-amino-5-hydroxy-2-methylbenzoate is Cc1c(N)cc(O)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-5-hydroxy-2-methylbenzoate?
The InChIKey is FCISIGXAXILFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-9(5-8(14)6-10(7)13)11(15)16-12(2,3)4/h5-6,14H,13H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-hydroxy-2-methylbenzoate?
tert-butyl 3-amino-5-hydroxy-2-methylbenzoate has a molecular weight of 223.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-hydroxy-2-methylbenzoate is sourced from PubChem (CID 133056466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).