tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate

C22H32N2O5 — CID 138007685

IUPACtert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(C(=O)NCc2ccc(C3(C)OCCO3)cc2)C1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24(5)18-12-16(13-18)19(25)23-14-15-6-8-17(9-7-15)22(4)27-10-11-28-22/h6-9,16,18H,10-14H2,1-5H3,(H,23,25)
InChIKeyVBOUBSZGDURVIK-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate

tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate (PubChem CID 138007685) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate
PubChem CID138007685
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(C(=O)NCc2ccc(C3(C)OCCO3)cc2)C1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24(5)18-12-16(13-18)19(25)23-14-15-6-8-17(9-7-15)22(4)27-10-11-28-22/h6-9,16,18H,10-14H2,1-5H3,(H,23,25)
InChIKeyVBOUBSZGDURVIK-UHFFFAOYSA-N
XLogP3.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate (CID 138007685) is tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate is CN(C(=O)OC(C)(C)C)C1CC(C(=O)NCc2ccc(C3(C)OCCO3)cc2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate?
The InChIKey is VBOUBSZGDURVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)29-20(26)24(5)18-12-16(13-18)19(25)23-14-15-6-8-17(9-7-15)22(4)27-10-11-28-22/h6-9,16,18H,10-14H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate?
tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]cyclobutyl]carbamate is sourced from PubChem (CID 138007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).