4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid

C18H31N3O5 — CID 134787962

IUPAC4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)N1CCC2(CC1)CN(C(=O)CCC(=O)O)CCO2
InChIInChI=1S/C18H31N3O5/c1-19(2)9-3-4-15(22)20-10-7-18(8-11-20)14-21(12-13-26-18)16(23)5-6-17(24)25/h3-14H2,1-2H3,(H,24,25)
InChIKeyFETWLSMCGANVJA-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.41
Rot. Bonds7

About 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid

4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid (PubChem CID 134787962) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid
PubChem CID134787962
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)N1CCC2(CC1)CN(C(=O)CCC(=O)O)CCO2
InChIInChI=1S/C18H31N3O5/c1-19(2)9-3-4-15(22)20-10-7-18(8-11-20)14-21(12-13-26-18)16(23)5-6-17(24)25/h3-14H2,1-2H3,(H,24,25)
InChIKeyFETWLSMCGANVJA-UHFFFAOYSA-N
XLogP0.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid (CID 134787962) is 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid is CN(C)CCCC(=O)N1CCC2(CC1)CN(C(=O)CCC(=O)O)CCO2.
What is the InChIKey of 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid?
The InChIKey is FETWLSMCGANVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-19(2)9-3-4-15(22)20-10-7-18(8-11-20)14-21(12-13-26-18)16(23)5-6-17(24)25/h3-14H2,1-2H3,(H,24,25).
What are the key properties of 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid?
4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid has a molecular weight of 369.46 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-(dimethylamino)butanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134787962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).