methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate

C16H21NO4 — CID 124626482

IUPACmethyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOC[C@]23CCOC3)cc1
InChIInChI=1S/C16H21NO4/c1-19-15(18)14-4-2-13(3-5-14)10-17-7-9-21-12-16(17)6-8-20-11-16/h2-5H,6-12H2,1H3/t16-/m1/s1
InChIKeyIXITYUPMJPUACD-MRXNPFEDSA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds3

About methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate

methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate (PubChem CID 124626482) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
PubChem CID124626482
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCOC[C@]23CCOC3)cc1
InChIInChI=1S/C16H21NO4/c1-19-15(18)14-4-2-13(3-5-14)10-17-7-9-21-12-16(17)6-8-20-11-16/h2-5H,6-12H2,1H3/t16-/m1/s1
InChIKeyIXITYUPMJPUACD-MRXNPFEDSA-N
XLogP1.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
CID 139460504
methyl 4-[[2-(3,3-dimethylmorpholin-4-yl)acetyl]amino]benzoate
CID 55987244
methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate
CID 122158043
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate
CID 156773838
methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 164690954
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97396364
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate (CID 124626482) is methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCOC[C@]23CCOC3)cc1.
What is the InChIKey of methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate?
The InChIKey is IXITYUPMJPUACD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-15(18)14-4-2-13(3-5-14)10-17-7-9-21-12-16(17)6-8-20-11-16/h2-5H,6-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate?
methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate is sourced from PubChem (CID 124626482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).