6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid

C17H27NO5 — CID 145408296

IUPAC6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCC(=O)CC1(CC(C)=O)CCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C17H27NO5/c1-13(19)11-17(12-14(2)20)7-9-18(10-8-17)15(21)5-3-4-6-16(22)23/h3-12H2,1-2H3,(H,22,23)
InChIKeyPFTAQZCYQRDING-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.20
Rot. Bonds9

About 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid

6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid (PubChem CID 145408296) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
PubChem CID145408296
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCC(=O)CC1(CC(C)=O)CCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C17H27NO5/c1-13(19)11-17(12-14(2)20)7-9-18(10-8-17)15(21)5-3-4-6-16(22)23/h3-12H2,1-2H3,(H,22,23)
InChIKeyPFTAQZCYQRDING-UHFFFAOYSA-N
XLogP2.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid
CID 170246328
6-(3-azaspiro[5.5]undecan-3-yl)-6-oxohexanoic acid
CID 62936033
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
5-(3-azaspiro[5.5]undecan-3-yl)-5-oxopentanoic acid
CID 62936546
5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 2760467
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 142588187
6-(8-oxa-2-azaspiro[4.5]decan-2-yl)-6-oxohexanoic acid
CID 114279188
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)octan-1-one
CID 122136542
5-(3,3-difluoropiperidin-1-yl)-5-oxopentanoic acid
CID 116991461
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
6-oxo-6-(4-sulfamoylpiperazin-1-yl)hexanoic acid
CID 54916393

Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid (CID 145408296) is 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid is CC(=O)CC1(CC(C)=O)CCN(C(=O)CCCCC(=O)O)CC1.
What is the InChIKey of 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid?
The InChIKey is PFTAQZCYQRDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-13(19)11-17(12-14(2)20)7-9-18(10-8-17)15(21)5-3-4-6-16(22)23/h3-12H2,1-2H3,(H,22,23).
What are the key properties of 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid?
6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 145408296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).