(3-amino-4-tert-butylphenyl) methyl carbonate

C12H17NO3 — CID 131988205

IUPAC(3-amino-4-tert-butylphenyl) methyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)C)c(N)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)9-6-5-8(7-10(9)13)16-11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyWUBXOHYIYDDTTE-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.71
Rot. Bonds1

About (3-amino-4-tert-butylphenyl) methyl carbonate

(3-amino-4-tert-butylphenyl) methyl carbonate (PubChem CID 131988205) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3-amino-4-tert-butylphenyl) methyl carbonate.

Molecular Properties

Compound Name(3-amino-4-tert-butylphenyl) methyl carbonate
PubChem CID131988205
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3-amino-4-tert-butylphenyl) methyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)C)c(N)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)9-6-5-8(7-10(9)13)16-11(14)15-4/h5-7H,13H2,1-4H3
InChIKeyWUBXOHYIYDDTTE-UHFFFAOYSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
(4-tert-butyl-3-hydroxyphenyl) hydrogen carbonate
CID 87705935
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
(2-acetyl-5-methoxycarbonyloxyphenyl) methyl carbonate
CID 15365306
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-tert-butylphenyl) methyl carbonate?
The IUPAC name of (3-amino-4-tert-butylphenyl) methyl carbonate (CID 131988205) is (3-amino-4-tert-butylphenyl) methyl carbonate.
What is the SMILES notation for (3-amino-4-tert-butylphenyl) methyl carbonate?
The canonical SMILES for (3-amino-4-tert-butylphenyl) methyl carbonate is COC(=O)Oc1ccc(C(C)(C)C)c(N)c1.
What is the InChIKey of (3-amino-4-tert-butylphenyl) methyl carbonate?
The InChIKey is WUBXOHYIYDDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)9-6-5-8(7-10(9)13)16-11(14)15-4/h5-7H,13H2,1-4H3.
What are the key properties of (3-amino-4-tert-butylphenyl) methyl carbonate?
(3-amino-4-tert-butylphenyl) methyl carbonate has a molecular weight of 223.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-tert-butylphenyl) methyl carbonate is sourced from PubChem (CID 131988205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).