benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate

C18H18N2O2 — CID 170628686

IUPACbenzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC12CNC2
InChIInChI=1S/C18H18N2O2/c21-17(22-11-14-6-2-1-3-7-14)20-16-9-5-4-8-15(16)10-18(20)12-19-13-18/h1-9,19H,10-13H2
InChIKeyXYOASVHIPBLFQP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds2

About benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate

benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate (PubChem CID 170628686) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate.

Molecular Properties

Compound Namebenzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate
PubChem CID170628686
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namebenzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC12CNC2
InChIInChI=1S/C18H18N2O2/c21-17(22-11-14-6-2-1-3-7-14)20-16-9-5-4-8-15(16)10-18(20)12-19-13-18/h1-9,19H,10-13H2
InChIKeyXYOASVHIPBLFQP-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 78357894
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CID 54056276
benzyl 4-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxylate
CID 169120416
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90319910
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
CID 164935328
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl 1,9-diazaspiro[3.5]nonane-1-carboxylate
CID 71741476
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CID 11185974

Frequently Asked Questions

What is the IUPAC name of benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate?
The IUPAC name of benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate (CID 170628686) is benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate.
What is the SMILES notation for benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate?
The canonical SMILES for benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate is O=C(OCc1ccccc1)N1c2ccccc2CC12CNC2.
What is the InChIKey of benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate?
The InChIKey is XYOASVHIPBLFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-17(22-11-14-6-2-1-3-7-14)20-16-9-5-4-8-15(16)10-18(20)12-19-13-18/h1-9,19H,10-13H2.
What are the key properties of benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate?
benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate is sourced from PubChem (CID 170628686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).