tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate

C19H21FN2O4 — CID 167514844

IUPACtert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nc2cc3c(c(F)c2o1)CC(C=O)C3
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(24)22-5-4-14(22)17-21-13-8-11-6-10(9-23)7-12(11)15(20)16(13)25-17/h8-10,14H,4-7H2,1-3H3/t10?,14-/m0/s1
InChIKeyRRCBDTMUXBGWTQ-SBNLOKMTSA-N
MW360.39 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate

tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate (PubChem CID 167514844) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
PubChem CID167514844
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nametert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nc2cc3c(c(F)c2o1)CC(C=O)C3
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(24)22-5-4-14(22)17-21-13-8-11-6-10(9-23)7-12(11)15(20)16(13)25-17/h8-10,14H,4-7H2,1-3H3/t10?,14-/m0/s1
InChIKeyRRCBDTMUXBGWTQ-SBNLOKMTSA-N
XLogP3.56
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514748
tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 175571962
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)ethyl]carbamate
CID 175571992
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
CID 90335364
tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
CID 167514907
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
CID 123705436
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
tert-butyl (2S)-2-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71254934
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate (CID 167514844) is tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1c1nc2cc3c(c(F)c2o1)CC(C=O)C3.
What is the InChIKey of tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate?
The InChIKey is RRCBDTMUXBGWTQ-SBNLOKMTSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-19(2,3)26-18(24)22-5-4-14(22)17-21-13-8-11-6-10(9-23)7-12(11)15(20)16(13)25-17/h8-10,14H,4-7H2,1-3H3/t10?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 3.56, 2 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-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 167514844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).