2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid

C24H28N2O4 — CID 118567678

IUPAC2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H28N2O4/c27-22(28)17-21-23(29)26(20-9-5-2-6-10-20)18-24(30-21)12-15-25(16-13-24)14-11-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
InChIKeyBHHDOKVEJNGVDJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.97
Rot. Bonds6

About 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid

2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 118567678) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID118567678
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C24H28N2O4/c27-22(28)17-21-23(29)26(20-9-5-2-6-10-20)18-24(30-21)12-15-25(16-13-24)14-11-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
InChIKeyBHHDOKVEJNGVDJ-UHFFFAOYSA-N
XLogP2.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid (CID 118567678) is 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid is O=C(O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O.
What is the InChIKey of 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is BHHDOKVEJNGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-22(28)17-21-23(29)26(20-9-5-2-6-10-20)18-24(30-21)12-15-25(16-13-24)14-11-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28).
What are the key properties of 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 118567678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).