tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate

C25H37NO7 — CID 142371151

IUPACtert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(CCC(O)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(O)c1
InChIInChI=1S/C25H37NO7/c1-15(22(30)32-5)21(29)17-7-6-16(20(28)10-17)8-9-19(27)18-11-25(12-18)13-26(14-25)23(31)33-24(2,3)4/h6-7,10,15,18-19,21,27-29H,8-9,11-14H2,1-5H3/t15-,19?,21+/m0/s1
InChIKeyBIONYEBGXUKAPR-NIGAHDQZSA-N
MW463.57 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 142371151) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID142371151
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Nametert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(CCC(O)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(O)c1
InChIInChI=1S/C25H37NO7/c1-15(22(30)32-5)21(29)17-7-6-16(20(28)10-17)8-9-19(27)18-11-25(12-18)13-26(14-25)23(31)33-24(2,3)4/h6-7,10,15,18-19,21,27-29H,8-9,11-14H2,1-5H3/t15-,19?,21+/m0/s1
InChIKeyBIONYEBGXUKAPR-NIGAHDQZSA-N
XLogP3.18
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166658890
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170160818
CID 146225264
CID 146225264
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
CID 123611106
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
CID 135032032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 142371151) is tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate is COC(=O)[C@@H](C)[C@@H](O)c1ccc(CCC(O)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(O)c1.
What is the InChIKey of tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BIONYEBGXUKAPR-NIGAHDQZSA-N. The full InChI is InChI=1S/C25H37NO7/c1-15(22(30)32-5)21(29)17-7-6-16(20(28)10-17)8-9-19(27)18-11-25(12-18)13-26(14-25)23(31)33-24(2,3)4/h6-7,10,15,18-19,21,27-29H,8-9,11-14H2,1-5H3/t15-,19?,21+/m0/s1.
What are the key properties of tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 142371151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).