tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate

C13H21NO3 — CID 125453831

IUPACtert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
SMILESC[C@@H]1[C@H](C=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-8-10(7-15)11(8)9-5-14(6-9)12(16)17-13(2,3)4/h7-11H,5-6H2,1-4H3/t8-,10+,11-/m1/s1
InChIKeyORWNVRSMSNRFKI-DVVUODLYSA-N
MW239.31 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate

tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate (PubChem CID 125453831) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
PubChem CID125453831
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
SMILESC[C@@H]1[C@H](C=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-8-10(7-15)11(8)9-5-14(6-9)12(16)17-13(2,3)4/h7-11H,5-6H2,1-4H3/t8-,10+,11-/m1/s1
InChIKeyORWNVRSMSNRFKI-DVVUODLYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1S,2R,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453833
tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]piperidine-1-carboxylate
CID 125454640
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 8-ethenyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 130340834
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl (6S)-2-formyl-6-methylmorpholine-4-carboxylate
CID 155289845
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate (CID 125453831) is tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate is C[C@@H]1[C@H](C=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate?
The InChIKey is ORWNVRSMSNRFKI-DVVUODLYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-10(7-15)11(8)9-5-14(6-9)12(16)17-13(2,3)4/h7-11H,5-6H2,1-4H3/t8-,10+,11-/m1/s1.
What are the key properties of tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate?
tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 125453831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).