tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H40N2O6 — CID 171548637

IUPACtert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1CCC2(CC1)C[C@@H](O)[C@H](O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O6/c1-20(2,3)29-18(27)24(19(28)30-21(4,5)6)11-7-10-23-12-8-22(9-13-23)14-16(25)17(26)15-22/h16-17,25-26H,7-15H2,1-6H3/t16-,17-/m1/s1
InChIKeyOKGPUTJWVONZIW-IAGOWNOFSA-N
MW428.57 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171548637) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171548637
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Nametert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1CCC2(CC1)C[C@@H](O)[C@H](O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O6/c1-20(2,3)29-18(27)24(19(28)30-21(4,5)6)11-7-10-23-12-8-22(9-13-23)14-16(25)17(26)15-22/h16-17,25-26H,7-15H2,1-6H3/t16-,17-/m1/s1
InChIKeyOKGPUTJWVONZIW-IAGOWNOFSA-N
XLogP3.15
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171548637) is tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCN1CCC2(CC1)C[C@@H](O)[C@H](O)C2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OKGPUTJWVONZIW-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-20(2,3)29-18(27)24(19(28)30-21(4,5)6)11-7-10-23-12-8-22(9-13-23)14-16(25)17(26)15-22/h16-17,25-26H,7-15H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 428.57 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2R,3R)-2,3-dihydroxy-8-azaspiro[4.5]decan-8-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171548637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).