methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H22N2O3S — CID 171316686

IUPACmethyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-26-20(25)21(11-16-13-27-14-22-16)12-17-8-9-18(21)23(17)19(24)10-7-15-5-3-2-4-6-15/h2-7,10,13-14,17-18H,8-9,11-12H2,1H3/t17-,18+,21+/m1/s1
InChIKeyZLAWYRFGEKYWJV-LQWHRVPQSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds5

About methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171316686) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171316686
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-26-20(25)21(11-16-13-27-14-22-16)12-17-8-9-18(21)23(17)19(24)10-7-15-5-3-2-4-6-15/h2-7,10,13-14,17-18H,8-9,11-12H2,1H3/t17-,18+,21+/m1/s1
InChIKeyZLAWYRFGEKYWJV-LQWHRVPQSA-N
XLogP3.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426654
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198
(1S,2R,4R)-N-cyclopropyl-7-[2-(diethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503436
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 61234050
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
(1S,2R,4R)-N-ethyl-7-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135104263
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 171316686) is methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)C=Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZLAWYRFGEKYWJV-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-20(25)21(11-16-13-27-14-22-16)12-17-8-9-18(21)23(17)19(24)10-7-15-5-3-2-4-6-15/h2-7,10,13-14,17-18H,8-9,11-12H2,1H3/t17-,18+,21+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171316686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).