tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C21H29NO7 — CID 10597520

IUPACtert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCc1ccc(C(=O)C(C)C(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO7/c1-13-9-11-15(12-10-13)16(23)14(2)17(24)22(18(25)27-20(3,4)5)29-19(26)28-21(6,7)8/h9-12,14H,1-8H3
InChIKeyJFFZGMTZMSCUQK-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10597520) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID10597520
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nametert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCc1ccc(C(=O)C(C)C(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO7/c1-13-9-11-15(12-10-13)16(23)14(2)17(24)22(18(25)27-20(3,4)5)29-19(26)28-21(6,7)8/h9-12,14H,1-8H3
InChIKeyJFFZGMTZMSCUQK-UHFFFAOYSA-N
XLogP4.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[Ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate
CID 101046987
tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate
CID 59537370
Tert-butyl methoxy(3-oxo-3-phenylpropyl)carbamate
CID 86639137
Tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate
CID 139743960
Tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
Tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-4-phenylbutanoyl)amino] carbonate
CID 10644276
Tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(5-oxo-5-phenylpentyl)amino] carbonate
CID 10894505
Tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-(3-oxo-3-phenylpropanoyl)amino] carbonate
CID 11794098
Tert-butyl [[3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 21859382
tert-butyl N-[(1S,2R)-2-(4-acetylphenyl)cyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 44471621
tert-butyl N-[(1S,2S)-2-(4-acetylphenyl)cyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 44471892
tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate
CID 158489651

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10597520) is tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is Cc1ccc(C(=O)C(C)C(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is JFFZGMTZMSCUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-13-9-11-15(12-10-13)16(23)14(2)17(24)22(18(25)27-20(3,4)5)29-19(26)28-21(6,7)8/h9-12,14H,1-8H3.
What are the key properties of tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 407.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10597520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).