(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate

C12H15NO4 — CID 157353512

IUPAC(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
SMILESCC(C)(C)OC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(15)16-10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyBHURDHFNHSMHFP-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.36
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate

(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate (PubChem CID 157353512) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
PubChem CID157353512
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
SMILESCC(C)(C)OC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(15)16-10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyBHURDHFNHSMHFP-UHFFFAOYSA-N
XLogP2.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 2-(4-aminophenyl)-2-oxoacetate
CID 167721282
(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate
CID 129194980
ethyl 4-aminobenzoate
CID 2337
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
pentanoyl 4-aminobenzoate
CID 57186397
(2-fluoroacetyl) 4-aminobenzoate;titanium
CID 174868980
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate (CID 157353512) is (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate is CC(C)(C)OC(=O)OC(=O)c1ccc(N)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate?
The InChIKey is BHURDHFNHSMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)17-11(15)16-10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate?
(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate has a molecular weight of 237.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate is sourced from PubChem (CID 157353512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).