tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate

C20H23BrN2O4 — CID 71254934

IUPACtert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(o1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H23BrN2O4/c1-20(2,3)27-19(24)23-9-4-5-14(23)18-22-17-13-7-6-12(21)11-16(13)25-10-8-15(17)26-18/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyHCUIADXBAQWCDU-AWEZNQCLSA-N
MW435.32 g/mol
LogP5.11
Rot. Bonds1

About tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 71254934) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID71254934
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Nametert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(o1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H23BrN2O4/c1-20(2,3)27-19(24)23-9-4-5-14(23)18-22-17-13-7-6-12(21)11-16(13)25-10-8-15(17)26-18/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyHCUIADXBAQWCDU-AWEZNQCLSA-N
XLogP5.11
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 76619650
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454520
2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71255655
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 141280110
tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 130468627
tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 18396225
tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate
CID 123823046
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate (CID 71254934) is tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(o1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HCUIADXBAQWCDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-20(2,3)27-19(24)23-9-4-5-14(23)18-22-17-13-7-6-12(21)11-16(13)25-10-8-15(17)26-18/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71254934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).