tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate

C16H26BrN3O4 — CID 122194226

IUPACtert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2ON=C(Br)C2C1
InChIInChI=1S/C16H26BrN3O4/c1-9(2)6-11(18-15(22)23-16(3,4)5)14(21)20-7-10-12(8-20)24-19-13(10)17/h9-12H,6-8H2,1-5H3,(H,18,22)/t10?,11-,12?/m0/s1
InChIKeyCCTJZICAYKLHNS-CXQJBGSLSA-N
MW404.31 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 122194226) has the molecular formula C16H26BrN3O4 and a molecular weight of 404.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID122194226
Molecular FormulaC16H26BrN3O4
Molecular Weight404.31 g/mol
Exact Mass403.11
IUPAC Nametert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2ON=C(Br)C2C1
InChIInChI=1S/C16H26BrN3O4/c1-9(2)6-11(18-15(22)23-16(3,4)5)14(21)20-7-10-12(8-20)24-19-13(10)17/h9-12H,6-8H2,1-5H3,(H,18,22)/t10?,11-,12?/m0/s1
InChIKeyCCTJZICAYKLHNS-CXQJBGSLSA-N
XLogP2.49
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[3-methyl-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]carbamate
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4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
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acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene
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tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
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tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate (CID 122194226) is tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2ON=C(Br)C2C1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CCTJZICAYKLHNS-CXQJBGSLSA-N. The full InChI is InChI=1S/C16H26BrN3O4/c1-9(2)6-11(18-15(22)23-16(3,4)5)14(21)20-7-10-12(8-20)24-19-13(10)17/h9-12H,6-8H2,1-5H3,(H,18,22)/t10?,11-,12?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 404.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 122194226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).