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

C20H28F2N2O6 — CID 166466515

IUPAC(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H28F2N2O6/c1-9(29-18(21)22)14(23-19(28)30-20(2,3)4)16(25)24-8-12-10-5-6-11(7-10)13(12)15(24)17(26)27/h5-6,9-15,18H,7-8H2,1-4H3,(H,23,28)(H,26,27)/t9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyJFWWMSCWEXHPKL-UQFQIWMKSA-N
MW430.45 g/mol
LogP2.24
Rot. Bonds6

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

(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (PubChem CID 166466515) has the molecular formula C20H28F2N2O6 and a molecular weight of 430.45 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
PubChem CID166466515
Molecular FormulaC20H28F2N2O6
Molecular Weight430.45 g/mol
Exact Mass430.19
IUPAC Name(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
SMILESC[C@@H](OC(F)F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H28F2N2O6/c1-9(29-18(21)22)14(23-19(28)30-20(2,3)4)16(25)24-8-12-10-5-6-11(7-10)13(12)15(24)17(26)27/h5-6,9-15,18H,7-8H2,1-4H3,(H,23,28)(H,26,27)/t9-,10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyJFWWMSCWEXHPKL-UQFQIWMKSA-N
XLogP2.24
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid (CID 166466515) is (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is C[C@@H](OC(F)F)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
The InChIKey is JFWWMSCWEXHPKL-UQFQIWMKSA-N. The full InChI is InChI=1S/C20H28F2N2O6/c1-9(29-18(21)22)14(23-19(28)30-20(2,3)4)16(25)24-8-12-10-5-6-11(7-10)13(12)15(24)17(26)27/h5-6,9-15,18H,7-8H2,1-4H3,(H,23,28)(H,26,27)/t9-,10-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid?
(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid is sourced from PubChem (CID 166466515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).