methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate

C18H25NO5 — CID 164690954

IUPACmethyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C18H25NO5/c1-23-17(22)14-4-2-13(3-5-14)12-19-9-7-18(8-10-19)16(21)15(20)6-11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16-/m0/s1
InChIKeyWFHKJCAZZNXURW-HOTGVXAUSA-N
MW335.40 g/mol
LogP0.95
Rot. Bonds3

About methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate

methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate (PubChem CID 164690954) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
PubChem CID164690954
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C18H25NO5/c1-23-17(22)14-4-2-13(3-5-14)12-19-9-7-18(8-10-19)16(21)15(20)6-11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16-/m0/s1
InChIKeyWFHKJCAZZNXURW-HOTGVXAUSA-N
XLogP0.95
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164691850
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid
CID 110159544
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate (CID 164690954) is methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc1.
What is the InChIKey of methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate?
The InChIKey is WFHKJCAZZNXURW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-23-17(22)14-4-2-13(3-5-14)12-19-9-7-18(8-10-19)16(21)15(20)6-11-24-18/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate?
methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate is sourced from PubChem (CID 164690954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).