tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

C21H28N4O5 — CID 15955800

IUPACtert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)ccc2nc(NC3(C(=O)N(C)C)CC3)oc(=O)c12
InChIInChI=1S/C21H28N4O5/c1-12-13(11-22-19(28)30-20(2,3)4)7-8-14-15(12)16(26)29-18(23-14)24-21(9-10-21)17(27)25(5)6/h7-8H,9-11H2,1-6H3,(H,22,28)(H,23,24)
InChIKeyYGFSALLWFJFYEQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (PubChem CID 15955800) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
PubChem CID15955800
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nametert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)ccc2nc(NC3(C(=O)N(C)C)CC3)oc(=O)c12
InChIInChI=1S/C21H28N4O5/c1-12-13(11-22-19(28)30-20(2,3)4)7-8-14-15(12)16(26)29-18(23-14)24-21(9-10-21)17(27)25(5)6/h7-8H,9-11H2,1-6H3,(H,22,28)(H,23,24)
InChIKeyYGFSALLWFJFYEQ-UHFFFAOYSA-N
XLogP2.55
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (CID 15955800) is tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is Cc1c(CNC(=O)OC(C)(C)C)ccc2nc(NC3(C(=O)N(C)C)CC3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?
The InChIKey is YGFSALLWFJFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12-13(11-22-19(28)30-20(2,3)4)7-8-14-15(12)16(26)29-18(23-14)24-21(9-10-21)17(27)25(5)6/h7-8H,9-11H2,1-6H3,(H,22,28)(H,23,24).
What are the key properties of tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?
tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is sourced from PubChem (CID 15955800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).