2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

C17H26N4O4 — CID 97131642

IUPAC2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCC3(CC2)OCCC[C@H]3O)cn1
InChIInChI=1S/C17H26N4O4/c1-20(12-15(23)24)16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)14(22)3-2-8-25-17/h9-10,14,22H,2-8,11-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeySAWIGQZYZSKNMC-CQSZACIVSA-N
MW350.42 g/mol
LogP0.50
Rot. Bonds5

About 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 97131642) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID97131642
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCC3(CC2)OCCC[C@H]3O)cn1
InChIInChI=1S/C17H26N4O4/c1-20(12-15(23)24)16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)14(22)3-2-8-25-17/h9-10,14,22H,2-8,11-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeySAWIGQZYZSKNMC-CQSZACIVSA-N
XLogP0.50
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (CID 97131642) is 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ncc(CN2CCC3(CC2)OCCC[C@H]3O)cn1.
What is the InChIKey of 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is SAWIGQZYZSKNMC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-20(12-15(23)24)16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)14(22)3-2-8-25-17/h9-10,14,22H,2-8,11-12H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 97131642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).