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

C19H25N3O6 — CID 15283175

IUPACtert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate
SMILESCCOc1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)c(C)c2c(=O)o1
InChIInChI=1S/C19H25N3O6/c1-6-26-18-22-13-8-7-12(11(2)15(13)16(24)27-18)21-14(23)9-10-20-17(25)28-19(3,4)5/h7-8H,6,9-10H2,1-5H3,(H,20,25)(H,21,23)
InChIKeyQLNPYCGGSHSUHC-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.75
Rot. Bonds6

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

tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate (PubChem CID 15283175) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate
PubChem CID15283175
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate
SMILESCCOc1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)c(C)c2c(=O)o1
InChIInChI=1S/C19H25N3O6/c1-6-26-18-22-13-8-7-12(11(2)15(13)16(24)27-18)21-14(23)9-10-20-17(25)28-19(3,4)5/h7-8H,6,9-10H2,1-5H3,(H,20,25)(H,21,23)
InChIKeyQLNPYCGGSHSUHC-UHFFFAOYSA-N
XLogP2.75
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate (CID 15283175) is tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate is CCOc1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)c(C)c2c(=O)o1.
What is the InChIKey of tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate?
The InChIKey is QLNPYCGGSHSUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-6-26-18-22-13-8-7-12(11(2)15(13)16(24)27-18)21-14(23)9-10-20-17(25)28-19(3,4)5/h7-8H,6,9-10H2,1-5H3,(H,20,25)(H,21,23).
What are the key properties of tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate has a molecular weight of 391.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-ethoxy-5-methyl-4-oxo-3,1-benzoxazin-6-yl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 15283175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).