tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane

C38H54N4O6 — CID 144746613

IUPACtert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane
SMILESCC.Cc1cc(CCCNC(=O)OC(C)(C)C)cc(-c2cnco2)c1.Cc1ccc(CCCNC(=O)OC(C)(C)C)c(-c2cnco2)c1
InChIInChI=1S/2C18H24N2O3.C2H6/c1-13-7-8-14(15(10-13)16-11-19-12-22-16)6-5-9-20-17(21)23-18(2,3)4;1-13-8-14(10-15(9-13)16-11-19-12-22-16)6-5-7-20-17(21)23-18(2,3)4;1-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,20,21);8-12H,5-7H2,1-4H3,(H,20,21);1-2H3
InChIKeyZTOKESSHYXDDCN-UHFFFAOYSA-N
MW662.87 g/mol
LogP9.24
Rot. Bonds10

About tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane

tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane (PubChem CID 144746613) has the molecular formula C38H54N4O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane
PubChem CID144746613
Molecular FormulaC38H54N4O6
Molecular Weight662.87 g/mol
Exact Mass662.40
IUPAC Nametert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane
SMILESCC.Cc1cc(CCCNC(=O)OC(C)(C)C)cc(-c2cnco2)c1.Cc1ccc(CCCNC(=O)OC(C)(C)C)c(-c2cnco2)c1
InChIInChI=1S/2C18H24N2O3.C2H6/c1-13-7-8-14(15(10-13)16-11-19-12-22-16)6-5-9-20-17(21)23-18(2,3)4;1-13-8-14(10-15(9-13)16-11-19-12-22-16)6-5-7-20-17(21)23-18(2,3)4;1-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,20,21);8-12H,5-7H2,1-4H3,(H,20,21);1-2H3
InChIKeyZTOKESSHYXDDCN-UHFFFAOYSA-N
XLogP9.24
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[3-(1,3-oxazol-5-yl)anilino]ethyl]carbamate
CID 103818671
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate
CID 118974630
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390
tert-butyl N-[[4-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 20766988
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
2-methylbutan-2-yl N-[3-(2,5-dimethylphenyl)propyl]carbamate
CID 144517775
tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 177120732
tert-butyl N-[[4-[(1,3-oxazol-5-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane (CID 144746613) is tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane is CC.Cc1cc(CCCNC(=O)OC(C)(C)C)cc(-c2cnco2)c1.Cc1ccc(CCCNC(=O)OC(C)(C)C)c(-c2cnco2)c1.
What is the InChIKey of tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane?
The InChIKey is ZTOKESSHYXDDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O3.C2H6/c1-13-7-8-14(15(10-13)16-11-19-12-22-16)6-5-9-20-17(21)23-18(2,3)4;1-13-8-14(10-15(9-13)16-11-19-12-22-16)6-5-7-20-17(21)23-18(2,3)4;1-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,20,21);8-12H,5-7H2,1-4H3,(H,20,21);1-2H3.
What are the key properties of tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane?
tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane has a molecular weight of 662.87 g/mol, XLogP of 9.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;tert-butyl N-[3-[4-methyl-2-(1,3-oxazol-5-yl)phenyl]propyl]carbamate;ethane is sourced from PubChem (CID 144746613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).