benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C24H31N5O4 — CID 169105421

IUPACbenzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(C3)CN(C(=O)OCc3ccccc3)C4)n2)CC1
InChIInChI=1S/C24H31N5O4/c1-22(2,3)33-20(30)26-24(9-10-24)19-25-18(27-28-19)17-11-23(12-17)14-29(15-23)21(31)32-13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyXLHMDQFIHFXJJF-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.83
Rot. Bonds5

About benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate

benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169105421) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169105421
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Namebenzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(C3)CN(C(=O)OCc3ccccc3)C4)n2)CC1
InChIInChI=1S/C24H31N5O4/c1-22(2,3)33-20(30)26-24(9-10-24)19-25-18(27-28-19)17-11-23(12-17)14-29(15-23)21(31)32-13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyXLHMDQFIHFXJJF-UHFFFAOYSA-N
XLogP3.83
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
CID 67490817

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169105421) is benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(C3)CN(C(=O)OCc3ccccc3)C4)n2)CC1.
What is the InChIKey of benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is XLHMDQFIHFXJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-22(2,3)33-20(30)26-24(9-10-24)19-25-18(27-28-19)17-11-23(12-17)14-29(15-23)21(31)32-13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169105421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).