tert-butyl 3-amino-4-morpholin-4-ylbenzoate

C15H22N2O3 — CID 118548695

IUPACtert-butyl 3-amino-4-morpholin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCOCC2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)11-4-5-13(12(16)10-11)17-6-8-19-9-7-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyIXOLRMHSVJPVLT-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 3-amino-4-morpholin-4-ylbenzoate

tert-butyl 3-amino-4-morpholin-4-ylbenzoate (PubChem CID 118548695) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 3-amino-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-morpholin-4-ylbenzoate
PubChem CID118548695
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl 3-amino-4-morpholin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCOCC2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)11-4-5-13(12(16)10-11)17-6-8-19-9-7-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyIXOLRMHSVJPVLT-UHFFFAOYSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-amino-4-morpholin-4-ylphenyl)ethanone
CID 170860466
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
N-(3-amino-4-morpholin-4-ylphenyl)acetamide
CID 42560587
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
5-methyl-2-morpholin-4-ylaniline
CID 18952141
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-morpholin-4-ylbenzoate?
The IUPAC name of tert-butyl 3-amino-4-morpholin-4-ylbenzoate (CID 118548695) is tert-butyl 3-amino-4-morpholin-4-ylbenzoate.
What is the SMILES notation for tert-butyl 3-amino-4-morpholin-4-ylbenzoate?
The canonical SMILES for tert-butyl 3-amino-4-morpholin-4-ylbenzoate is CC(C)(C)OC(=O)c1ccc(N2CCOCC2)c(N)c1.
What is the InChIKey of tert-butyl 3-amino-4-morpholin-4-ylbenzoate?
The InChIKey is IXOLRMHSVJPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)11-4-5-13(12(16)10-11)17-6-8-19-9-7-17/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-morpholin-4-ylbenzoate?
tert-butyl 3-amino-4-morpholin-4-ylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 118548695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).