tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

C12H19BrN2O3 — CID 155732673

IUPACtert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C2CC(Br)=NO2)C1
InChIInChI=1S/C12H19BrN2O3/c1-12(2,3)17-11(16)15-5-4-8(7-15)9-6-10(13)14-18-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyMVNDRMLUKYVAFV-IENPIDJESA-N
MW319.20 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 155732673) has the molecular formula C12H19BrN2O3 and a molecular weight of 319.20 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID155732673
Molecular FormulaC12H19BrN2O3
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Nametert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C2CC(Br)=NO2)C1
InChIInChI=1S/C12H19BrN2O3/c1-12(2,3)17-11(16)15-5-4-8(7-15)9-6-10(13)14-18-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyMVNDRMLUKYVAFV-IENPIDJESA-N
XLogP2.74
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
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CID 63788488
tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 156785318
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953
tert-butyl (3R)-3-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
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tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 165366627
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl (3aS)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 59066110
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate (CID 155732673) is tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C2CC(Br)=NO2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is MVNDRMLUKYVAFV-IENPIDJESA-N. The full InChI is InChI=1S/C12H19BrN2O3/c1-12(2,3)17-11(16)15-5-4-8(7-15)9-6-10(13)14-18-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 319.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155732673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).