tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate

C31H36N2O4 — CID 45280849

IUPACtert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C31H36N2O4/c1-31(2,3)37-30(35)33(20-23-11-5-4-6-12-23)21-26-14-7-8-18-28(26)36-22-24-13-9-17-27(19-24)32-29(34)25-15-10-16-25/h4-9,11-14,17-19,25H,10,15-16,20-22H2,1-3H3,(H,32,34)
InChIKeyZZXWGKNTFBKHBG-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.94
Rot. Bonds9

About tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate

tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 45280849) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate
PubChem CID45280849
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Nametert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C31H36N2O4/c1-31(2,3)37-30(35)33(20-23-11-5-4-6-12-23)21-26-14-7-8-18-28(26)36-22-24-13-9-17-27(19-24)32-29(34)25-15-10-16-25/h4-9,11-14,17-19,25H,10,15-16,20-22H2,1-3H3,(H,32,34)
InChIKeyZZXWGKNTFBKHBG-UHFFFAOYSA-N
XLogP6.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate (CID 45280849) is tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is ZZXWGKNTFBKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-31(2,3)37-30(35)33(20-23-11-5-4-6-12-23)21-26-14-7-8-18-28(26)36-22-24-13-9-17-27(19-24)32-29(34)25-15-10-16-25/h4-9,11-14,17-19,25H,10,15-16,20-22H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 45280849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).