tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate

C17H24FN3O3 — CID 69056221

IUPACtert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc3c2OCCN3)CC1
InChIInChI=1S/C17H24FN3O3/c1-17(2,3)24-16(22)21-7-5-20(6-8-21)14-11-12(18)10-13-15(14)23-9-4-19-13/h10-11,19H,4-9H2,1-3H3
InChIKeyJPDITARJCSZSIY-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate (PubChem CID 69056221) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
PubChem CID69056221
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc3c2OCCN3)CC1
InChIInChI=1S/C17H24FN3O3/c1-17(2,3)24-16(22)21-7-5-20(6-8-21)14-11-12(18)10-13-15(14)23-9-4-19-13/h10-11,19H,4-9H2,1-3H3
InChIKeyJPDITARJCSZSIY-UHFFFAOYSA-N
XLogP2.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69059696
4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid
CID 22557258
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211
tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate
CID 24857949
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
CID 170625506
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
CID 175123483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate (CID 69056221) is tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc3c2OCCN3)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate?
The InChIKey is JPDITARJCSZSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-17(2,3)24-16(22)21-7-5-20(6-8-21)14-11-12(18)10-13-15(14)23-9-4-19-13/h10-11,19H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 69056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).