2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid

C14H23NO3S — CID 7673906

IUPAC2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSCC(=O)O)C1
InChIInChI=1S/C14H23NO3S/c1-13(2)4-10-5-14(3,8-13)9-15(10)11(16)6-19-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyBRFTXVCWZDYNKE-QMTHXVAHSA-N
MW285.41 g/mol
LogP2.23
Rot. Bonds4

About 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid (PubChem CID 7673906) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
PubChem CID7673906
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSCC(=O)O)C1
InChIInChI=1S/C14H23NO3S/c1-13(2)4-10-5-14(3,8-13)9-15(10)11(16)6-19-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyBRFTXVCWZDYNKE-QMTHXVAHSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 2375158
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
5-hydroxy-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 79198764
1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 102552576
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
ethane;1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 145255334
2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2391241
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
2-thiomorpholin-3-yl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 66420475

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid (CID 7673906) is 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?
The InChIKey is BRFTXVCWZDYNKE-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13(2)4-10-5-14(3,8-13)9-15(10)11(16)6-19-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1.
What are the key properties of 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 7673906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).