(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

C21H30F2N2O5 — CID 166466372

IUPAC(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1(F)F)C(C)(C)C
InChIInChI=1S/C21H30F2N2O5/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-9-10-11-7-8-12(21(11,22)23)13(10)14(25)17(27)28/h7-8,10-15H,9H2,1-6H3,(H,24,29)(H,27,28)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyAMGFDHDYZIKFRO-ZAQNNHEOSA-N
MW428.48 g/mol
LogP2.90
Rot. Bonds3

About (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid

(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466372) has the molecular formula C21H30F2N2O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466372
Molecular FormulaC21H30F2N2O5
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Name(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1(F)F)C(C)(C)C
InChIInChI=1S/C21H30F2N2O5/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-9-10-11-7-8-12(21(11,22)23)13(10)14(25)17(27)28/h7-8,10-15H,9H2,1-6H3,(H,24,29)(H,27,28)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyAMGFDHDYZIKFRO-ZAQNNHEOSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466372) is (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1(F)F)C(C)(C)C.
What is the InChIKey of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is AMGFDHDYZIKFRO-ZAQNNHEOSA-N. The full InChI is InChI=1S/C21H30F2N2O5/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-9-10-11-7-8-12(21(11,22)23)13(10)14(25)17(27)28/h7-8,10-15H,9H2,1-6H3,(H,24,29)(H,27,28)/t10-,11+,12-,13-,14+,15-/m1/s1.
What are the key properties of (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).