2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid

C12H19NO5S — CID 98219170

IUPAC2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyJNKOVTPLRDNBMZ-QPUJVOFHSA-N
MW289.35 g/mol
LogP0.39
Rot. Bonds5

About 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid

2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid (PubChem CID 98219170) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
PubChem CID98219170
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyJNKOVTPLRDNBMZ-QPUJVOFHSA-N
XLogP0.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 51088742
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S,4S)-4-hydroxy-2-methylpentyl]methanesulfonamide
CID 100845712
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 124588115
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
N-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid?
The IUPAC name of 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid (CID 98219170) is 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)O)C(=O)C2.
What is the InChIKey of 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid?
The InChIKey is JNKOVTPLRDNBMZ-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-11(2)8-3-4-12(11,9(14)5-8)7-19(17,18)13-6-10(15)16/h8,13H,3-7H2,1-2H3,(H,15,16)/t8-,12+/m0/s1.
What are the key properties of 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid?
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid has a molecular weight of 289.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid is sourced from PubChem (CID 98219170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).