(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate

C14H23NO5S — CID 174798881

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
SMILESCC[C@H](N)C(=O)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H23NO5S/c1-4-10(15)12(17)20-21(18,19)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10H,4-8,15H2,1-3H3/t9?,10-,14?/m0/s1
InChIKeyNDGYUTDYPFQDTL-XIRUVYRFSA-N
MW317.41 g/mol
LogP0.99
Rot. Bonds5

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate (PubChem CID 174798881) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
PubChem CID174798881
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
SMILESCC[C@H](N)C(=O)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H23NO5S/c1-4-10(15)12(17)20-21(18,19)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10H,4-8,15H2,1-3H3/t9?,10-,14?/m0/s1
InChIKeyNDGYUTDYPFQDTL-XIRUVYRFSA-N
XLogP0.99
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate (CID 174798881) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate is CC[C@H](N)C(=O)OS(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate?
The InChIKey is NDGYUTDYPFQDTL-XIRUVYRFSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-4-10(15)12(17)20-21(18,19)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10H,4-8,15H2,1-3H3/t9?,10-,14?/m0/s1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate has a molecular weight of 317.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate is sourced from PubChem (CID 174798881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).