(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C12H17F2NO7 — CID 126723412

IUPAC(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)[C@H](O)CO)C2C(F)(C1O)[C@]2(F)C(=O)O
InChIInChI=1S/C12H17F2NO7/c1-3(17)15-6-5(7(19)4(18)2-16)8-11(13,9(6)20)12(8,14)10(21)22/h4-9,16,18-20H,2H2,1H3,(H,15,17)(H,21,22)/t4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKeyHFGLGEHYEFSRHH-KDCHTMNWSA-N
MW325.26 g/mol
LogP-2.67
Rot. Bonds5

About (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid

(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 126723412) has the molecular formula C12H17F2NO7 and a molecular weight of 325.26 g/mol. Its IUPAC name is (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID126723412
Molecular FormulaC12H17F2NO7
Molecular Weight325.26 g/mol
Exact Mass325.10
IUPAC Name(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)[C@H](O)CO)C2C(F)(C1O)[C@]2(F)C(=O)O
InChIInChI=1S/C12H17F2NO7/c1-3(17)15-6-5(7(19)4(18)2-16)8-11(13,9(6)20)12(8,14)10(21)22/h4-9,16,18-20H,2H2,1H3,(H,15,17)(H,21,22)/t4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKeyHFGLGEHYEFSRHH-KDCHTMNWSA-N
XLogP-2.67
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.26
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid 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

(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate
CID 137349171
(1R,3S,4S,5S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
CID 11869065
4-acetamido-1,3-dihydroxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid
CID 22489713
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 126723412) is (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid is CC(=O)N[C@H]1C(C(O)[C@H](O)CO)C2C(F)(C1O)[C@]2(F)C(=O)O.
What is the InChIKey of (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is HFGLGEHYEFSRHH-KDCHTMNWSA-N. The full InChI is InChI=1S/C12H17F2NO7/c1-3(17)15-6-5(7(19)4(18)2-16)8-11(13,9(6)20)12(8,14)10(21)22/h4-9,16,18-20H,2H2,1H3,(H,15,17)(H,21,22)/t4-,5?,6+,7?,8?,9?,11?,12-/m1/s1.
What are the key properties of (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 325.26 g/mol, XLogP of -2.67, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 126723412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).