tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate

C18H33N3O3 — CID 113246591

IUPACtert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)24-17(22)20-9-6-14(7-10-20)19-11-16-12-21-8-4-5-15(21)13-23-16/h14-16,19H,4-13H2,1-3H3
InChIKeyBRKJEPKXVBKWHV-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate

tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate (PubChem CID 113246591) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate
PubChem CID113246591
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)24-17(22)20-9-6-14(7-10-20)19-11-16-12-21-8-4-5-15(21)13-23-16/h14-16,19H,4-13H2,1-3H3
InChIKeyBRKJEPKXVBKWHV-UHFFFAOYSA-N
XLogP1.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-prop-2-ynylpiperidin-4-amine
CID 79083004
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(tert-butylamino)acetamide
CID 78917023
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate (CID 113246591) is tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC2CN3CCCC3CO2)CC1.
What is the InChIKey of tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is BRKJEPKXVBKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-18(2,3)24-17(22)20-9-6-14(7-10-20)19-11-16-12-21-8-4-5-15(21)13-23-16/h14-16,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate?
tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 113246591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).