tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate

C22H27NO5 — CID 68958545

IUPACtert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2ccc(C(=O)OC(C)(C)C)c(N)c2)c1
InChIInChI=1S/C22H27NO5/c1-21(2,3)27-19(24)17-11-10-15(13-18(17)23)14-8-7-9-16(12-14)26-20(25)28-22(4,5)6/h7-13H,23H2,1-6H3
InChIKeyPVEGTAKHTVZDLY-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate

tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate (PubChem CID 68958545) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
PubChem CID68958545
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nametert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2ccc(C(=O)OC(C)(C)C)c(N)c2)c1
InChIInChI=1S/C22H27NO5/c1-21(2,3)27-19(24)17-11-10-15(13-18(17)23)14-8-7-9-16(12-14)26-20(25)28-22(4,5)6/h7-13H,23H2,1-6H3
InChIKeyPVEGTAKHTVZDLY-UHFFFAOYSA-N
XLogP5.20
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
methyl 2-amino-4-phenylbenzoate
CID 53412316
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
CID 173298019
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 67342396
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
1-[2-amino-4-(3-aminophenyl)phenyl]ethanone
CID 68790050
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
CID 59138328
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The IUPAC name of tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate (CID 68958545) is tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate is CC(C)(C)OC(=O)Oc1cccc(-c2ccc(C(=O)OC(C)(C)C)c(N)c2)c1.
What is the InChIKey of tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The InChIKey is PVEGTAKHTVZDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-21(2,3)27-19(24)17-11-10-15(13-18(17)23)14-8-7-9-16(12-14)26-20(25)28-22(4,5)6/h7-13H,23H2,1-6H3.
What are the key properties of tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate has a molecular weight of 385.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate is sourced from PubChem (CID 68958545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).