methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

C23H34N2O6 — CID 166466523

IUPACmethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1CC1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H34N2O6/c1-12(30-15-8-9-15)18(24-22(28)31-23(2,3)4)20(26)25-11-16-13-6-7-14(10-13)17(16)19(25)21(27)29-5/h6-7,12-19H,8-11H2,1-5H3,(H,24,28)/t12-,13-,14+,16-,17+,18+,19+/m1/s1
InChIKeyAXMIWZQVIUYTRL-IFVJRSKQSA-N
MW434.53 g/mol
LogP2.27
Rot. Bonds6

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

methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (PubChem CID 166466523) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
PubChem CID166466523
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namemethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1CC1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H34N2O6/c1-12(30-15-8-9-15)18(24-22(28)31-23(2,3)4)20(26)25-11-16-13-6-7-14(10-13)17(16)19(25)21(27)29-5/h6-7,12-19H,8-11H2,1-5H3,(H,24,28)/t12-,13-,14+,16-,17+,18+,19+/m1/s1
InChIKeyAXMIWZQVIUYTRL-IFVJRSKQSA-N
XLogP2.27
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466405
tert-butyl (1R,2S,3S,6R,7S)-3-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-(2,2,2-trifluoroethoxy)-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 166466435
methyl (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-carboxylate
CID 166466456
methyl (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-carboxylate
CID 166466486
(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
methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
CID 166466586
(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466611
(1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466627
(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-(difluoromethoxy)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175840798
(1R,2S,3S,6R,7S)-4-[(2S,3R)-2-amino-3-cyclopropyloxybutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175840824
methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
CID 166466274
(1R,2S,3S,6R,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 166466400

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (CID 166466523) is methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1CC1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The InChIKey is AXMIWZQVIUYTRL-IFVJRSKQSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-12(30-15-8-9-15)18(24-22(28)31-23(2,3)4)20(26)25-11-16-13-6-7-14(10-13)17(16)19(25)21(27)29-5/h6-7,12-19H,8-11H2,1-5H3,(H,24,28)/t12-,13-,14+,16-,17+,18+,19+/m1/s1.
What are the key properties of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is sourced from PubChem (CID 166466523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).