benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C22H26N2O4 — CID 20598083

IUPACbenzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(OCCO2)C(CNc2ccccc2)C1
InChIInChI=1S/C22H26N2O4/c25-21(26-17-18-7-3-1-4-8-18)24-12-11-22(27-13-14-28-22)19(16-24)15-23-20-9-5-2-6-10-20/h1-10,19,23H,11-17H2
InChIKeyFMRINIPSVAWCCT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds5

About benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 20598083) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID20598083
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(OCCO2)C(CNc2ccccc2)C1
InChIInChI=1S/C22H26N2O4/c25-21(26-17-18-7-3-1-4-8-18)24-12-11-22(27-13-14-28-22)19(16-24)15-23-20-9-5-2-6-10-20/h1-10,19,23H,11-17H2
InChIKeyFMRINIPSVAWCCT-UHFFFAOYSA-N
XLogP3.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
benzyl 6-[(N-propanoylanilino)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;N-phenyl-N-[[8-(2-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decan-6-yl]methyl]propanamide
CID 158631200
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
[(3S,4S)-4-amino-3-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl]phosphonic acid
CID 102421415

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 20598083) is benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccccc1)N1CCC2(OCCO2)C(CNc2ccccc2)C1.
What is the InChIKey of benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is FMRINIPSVAWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-21(26-17-18-7-3-1-4-8-18)24-12-11-22(27-13-14-28-22)19(16-24)15-23-20-9-5-2-6-10-20/h1-10,19,23H,11-17H2.
What are the key properties of benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 20598083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).