1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid

C16H25NO5S — CID 3340440

IUPAC1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2
InChIInChI=1S/C16H25NO5S/c1-15(2)12-3-6-16(15,13(18)9-12)10-23(21,22)17-7-4-11(5-8-17)14(19)20/h11-12H,3-10H2,1-2H3,(H,19,20)
InChIKeyLGAYWKOKJKAXDV-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.51
Rot. Bonds4

About 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid

1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 3340440) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid
PubChem CID3340440
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2
InChIInChI=1S/C16H25NO5S/c1-15(2)12-3-6-16(15,13(18)9-12)10-23(21,22)17-7-4-11(5-8-17)14(19)20/h11-12H,3-10H2,1-2H3,(H,19,20)
InChIKeyLGAYWKOKJKAXDV-UHFFFAOYSA-N
XLogP1.51
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid (CID 3340440) is 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid is CC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2.
What is the InChIKey of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is LGAYWKOKJKAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-15(2)12-3-6-16(15,13(18)9-12)10-23(21,22)17-7-4-11(5-8-17)14(19)20/h11-12H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid?
1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3340440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).