tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane

C30H43N3O9 — CID 157123919

IUPACtert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1.CON(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20N2O4.C12H15NO4.C4H8O/c1-14(2,3)20-13(18)15-11-8-6-7-10(9-11)12(17)16(4)19-5;1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15;1-2-4-5-3-1/h6-9H,1-5H3,(H,15,18);4-7H,1-3H3,(H,13,16)(H,14,15);1-4H2
InChIKeyAIHJPNGPSIWERH-UHFFFAOYSA-N
MW589.69 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane

tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane (PubChem CID 157123919) has the molecular formula C30H43N3O9 and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane.

Molecular Properties

Compound Nametert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane
PubChem CID157123919
Molecular FormulaC30H43N3O9
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Nametert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1.CON(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20N2O4.C12H15NO4.C4H8O/c1-14(2,3)20-13(18)15-11-8-6-7-10(9-11)12(17)16(4)19-5;1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15;1-2-4-5-3-1/h6-9H,1-5H3,(H,15,18);4-7H,1-3H3,(H,13,16)(H,14,15);1-4H2
InChIKeyAIHJPNGPSIWERH-UHFFFAOYSA-N
XLogP6.20
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
tert-butyl N-[6-[methoxy(methyl)carbamoyl]naphthalen-1-yl]carbamate
CID 141432303
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-(piperidin-1-ylcarbamoyl)phenyl]carbamate
CID 9272226
tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
CID 46533494
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-(2-phenylmorpholine-4-carbonyl)phenyl]carbamate
CID 134039996
tert-butyl N-[3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamoyl]phenyl]carbamate
CID 27784180
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane?
The IUPAC name of tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane (CID 157123919) is tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane.
What is the SMILES notation for tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane?
The canonical SMILES for tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane is C1CCOC1.CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1.CON(C)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane?
The InChIKey is AIHJPNGPSIWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C12H15NO4.C4H8O/c1-14(2,3)20-13(18)15-11-8-6-7-10(9-11)12(17)16(4)19-5;1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15;1-2-4-5-3-1/h6-9H,1-5H3,(H,15,18);4-7H,1-3H3,(H,13,16)(H,14,15);1-4H2.
What are the key properties of tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane?
tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane has a molecular weight of 589.69 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane is sourced from PubChem (CID 157123919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).