tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C19H25F2N3O4 — CID 176896850

IUPACtert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCC(F)(F)CC1)CCO2
InChIInChI=1S/C19H25F2N3O4/c1-18(2,3)28-16(25)22-13-4-5-15-14(12-13)24(10-11-27-15)17(26)23-8-6-19(20,21)7-9-23/h4-5,12H,6-11H2,1-3H3,(H,22,25)
InChIKeyWRRVIBRWKNLCPI-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 176896850) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID176896850
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Nametert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCC(F)(F)CC1)CCO2
InChIInChI=1S/C19H25F2N3O4/c1-18(2,3)28-16(25)22-13-4-5-15-14(12-13)24(10-11-27-15)17(26)23-8-6-19(20,21)7-9-23/h4-5,12H,6-11H2,1-3H3,(H,22,25)
InChIKeyWRRVIBRWKNLCPI-UHFFFAOYSA-N
XLogP4.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873090
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
CID 144873076
methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 143417197
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate
CID 170573176
1-fluoro-N-methylcyclopropane-1-carboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873146
tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 153344422
tert-butyl N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]carbamate
CID 171835902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 176896850) is tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCC(F)(F)CC1)CCO2.
What is the InChIKey of tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is WRRVIBRWKNLCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-18(2,3)28-16(25)22-13-4-5-15-14(12-13)24(10-11-27-15)17(26)23-8-6-19(20,21)7-9-23/h4-5,12H,6-11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 397.42 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 176896850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).