methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate

C17H23N3O4 — CID 56739001

IUPACmethyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCC3(CC2)NCCNC3=O)ccc1O
InChIInChI=1S/C17H23N3O4/c1-24-15(22)13-10-12(2-3-14(13)21)11-20-8-4-17(5-9-20)16(23)18-6-7-19-17/h2-3,10,19,21H,4-9,11H2,1H3,(H,18,23)
InChIKeyKYNABEITVUPLCI-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate

methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate (PubChem CID 56739001) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate
PubChem CID56739001
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CN2CCC3(CC2)NCCNC3=O)ccc1O
InChIInChI=1S/C17H23N3O4/c1-24-15(22)13-10-12(2-3-14(13)21)11-20-8-4-17(5-9-20)16(23)18-6-7-19-17/h2-3,10,19,21H,4-9,11H2,1H3,(H,18,23)
InChIKeyKYNABEITVUPLCI-UHFFFAOYSA-N
XLogP0.23
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-[[(5R)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzoate
CID 95197199
methyl 5-[[(5R)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-2-hydroxybenzoate
CID 95206949
methyl 2-hydroxy-5-[(3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)methyl]benzoate
CID 56895309
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56758826
7-chloro-1'-[(4-hydroxy-3-methoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875609
8-[(3-hydroxy-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143587326
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate (CID 56739001) is methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate is COC(=O)c1cc(CN2CCC3(CC2)NCCNC3=O)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate?
The InChIKey is KYNABEITVUPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-24-15(22)13-10-12(2-3-14(13)21)11-20-8-4-17(5-9-20)16(23)18-6-7-19-17/h2-3,10,19,21H,4-9,11H2,1H3,(H,18,23).
What are the key properties of methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate?
methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate has a molecular weight of 333.39 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]benzoate is sourced from PubChem (CID 56739001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).