tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate

C18H27N3O3 — CID 139502855

IUPACtert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate
SMILESC=C/C=C\c1c(C)nn2c1C(CN(C)C(=O)OC(C)(C)C)OCC2
InChIInChI=1S/C18H27N3O3/c1-7-8-9-14-13(2)19-21-10-11-23-15(16(14)21)12-20(6)17(22)24-18(3,4)5/h7-9,15H,1,10-12H2,2-6H3/b9-8-
InChIKeyDYEZJPZSZOFWJE-HJWRWDBZSA-N
MW333.43 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate (PubChem CID 139502855) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate
PubChem CID139502855
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate
SMILESC=C/C=C\c1c(C)nn2c1C(CN(C)C(=O)OC(C)(C)C)OCC2
InChIInChI=1S/C18H27N3O3/c1-7-8-9-14-13(2)19-21-10-11-23-15(16(14)21)12-20(6)17(22)24-18(3,4)5/h7-9,15H,1,10-12H2,2-6H3/b9-8-
InChIKeyDYEZJPZSZOFWJE-HJWRWDBZSA-N
XLogP3.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832705
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832730
1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832646
1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832670
1-(tert-Butoxycarbonyl)-4-(1-ethyl-3-methoxymethyl-4-methyl-(1H)-pyrazol-5-yl)piperidine
CID 21912762
1-(tert-Butoxycarbonyl)-4-(1-ethyl-3-benzyloxymethyl-4-methyl-(1H)-pyrazol-5-yl)piperidine
CID 21912793
Butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 70018528
tert-butyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-ylmethyl)-N-ethylcarbamate
CID 122494374
tert-butyl N-[[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-N-methylcarbamate
CID 122494399
tert-butyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-ylmethyl)-N-methylcarbamate
CID 122494401
tert-butyl N-[[(1R)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-N-methylcarbamate
CID 122494421
tert-butyl N-[(1R)-1-[(1R)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]ethyl]-N-methylcarbamate
CID 122537079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate (CID 139502855) is tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate is C=C/C=C\c1c(C)nn2c1C(CN(C)C(=O)OC(C)(C)C)OCC2.
What is the InChIKey of tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is DYEZJPZSZOFWJE-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-7-8-9-14-13(2)19-21-10-11-23-15(16(14)21)12-20(6)17(22)24-18(3,4)5/h7-9,15H,1,10-12H2,2-6H3/b9-8-.
What are the key properties of tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 333.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 139502855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).