methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate

C14H20F3NO6S — CID 7746034

IUPACmethyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)C(F)(F)F
InChIInChI=1S/C14H20F3NO6S/c1-11(2)8-4-5-12(11,9(19)6-8)7-25(22,23)18-13(21,10(20)24-3)14(15,16)17/h8,18,21H,4-7H2,1-3H3/t8-,12-,13-/m1/s1
InChIKeyAFZVYIKVTDZGNM-BZHVJNSISA-N
MW387.38 g/mol
LogP0.73
Rot. Bonds5

About methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7746034) has the molecular formula C14H20F3NO6S and a molecular weight of 387.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7746034
Molecular FormulaC14H20F3NO6S
Molecular Weight387.38 g/mol
Exact Mass387.10
IUPAC Namemethyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)C(F)(F)F
InChIInChI=1S/C14H20F3NO6S/c1-11(2)8-4-5-12(11,9(19)6-8)7-25(22,23)18-13(21,10(20)24-3)14(15,16)17/h8,18,21H,4-7H2,1-3H3/t8-,12-,13-/m1/s1
InChIKeyAFZVYIKVTDZGNM-BZHVJNSISA-N
XLogP0.73
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 51088742
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
methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate
CID 18532238
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 142632514
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 100834473
methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
CID 74973292
(2R)-2-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-methylbutanamide
CID 100909941
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate (CID 7746034) is methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@](O)(NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is AFZVYIKVTDZGNM-BZHVJNSISA-N. The full InChI is InChI=1S/C14H20F3NO6S/c1-11(2)8-4-5-12(11,9(19)6-8)7-25(22,23)18-13(21,10(20)24-3)14(15,16)17/h8,18,21H,4-7H2,1-3H3/t8-,12-,13-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 387.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).