tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C17H24N2O5 — CID 545458

IUPACtert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)18-12-8-7-11(10-20)13(9-12)19-15(22)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)(H,19,22)
InChIKeyVITXSHYIBRQTHO-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 545458) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID545458
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nametert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)18-12-8-7-11(10-20)13(9-12)19-15(22)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)(H,19,22)
InChIKeyVITXSHYIBRQTHO-UHFFFAOYSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-3-oxoprop-1-enyl]phenyl]carbamate
CID 15539053
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
CID 66909060
tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
CID 131747329
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 545458) is tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C=O)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is VITXSHYIBRQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)18-12-8-7-11(10-20)13(9-12)19-15(22)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 545458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).