tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate

C20H28N2O4 — CID 21093753

IUPACtert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate
SMILESCN1C(=O)COc2c(CC3CCN(C(=O)OC(C)(C)C)CC3)cccc21
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-10-8-14(9-11-22)12-15-6-5-7-16-18(15)25-13-17(23)21(16)4/h5-7,14H,8-13H2,1-4H3
InChIKeyBJKVCPBEIQJFCY-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate (PubChem CID 21093753) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate
PubChem CID21093753
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate
SMILESCN1C(=O)COc2c(CC3CCN(C(=O)OC(C)(C)C)CC3)cccc21
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-10-8-14(9-11-22)12-15-6-5-7-16-18(15)25-13-17(23)21(16)4/h5-7,14H,8-13H2,1-4H3
InChIKeyBJKVCPBEIQJFCY-UHFFFAOYSA-N
XLogP3.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69411820
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate
CID 129138138
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
CID 140979929
tert-butyl 4-[3-(4-methyl-2,3-dihydroindol-1-yl)propyl]piperidine-1-carboxylate
CID 68871525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate (CID 21093753) is tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate is CN1C(=O)COc2c(CC3CCN(C(=O)OC(C)(C)C)CC3)cccc21.
What is the InChIKey of tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate?
The InChIKey is BJKVCPBEIQJFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-10-8-14(9-11-22)12-15-6-5-7-16-18(15)25-13-17(23)21(16)4/h5-7,14H,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 21093753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).