propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate

C21H26N2O5 — CID 155431027

IUPACpropan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1CO
InChIInChI=1S/C21H26N2O5/c1-11(2)26-21(25)14-6-13-7-16(13)19(8-14)27-15-4-5-18(22-9-15)20-17(10-24)12(3)23-28-20/h4-5,9,11,13-14,16,19,24H,6-8,10H2,1-3H3/t13-,14-,16+,19-/m1/s1
InChIKeyHRNSVFQVEXEXQJ-GTACMHHNSA-N
MW386.45 g/mol
LogP3.28
Rot. Bonds6

About propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 155431027) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
PubChem CID155431027
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namepropan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1CO
InChIInChI=1S/C21H26N2O5/c1-11(2)26-21(25)14-6-13-7-16(13)19(8-14)27-15-4-5-18(22-9-15)20-17(10-24)12(3)23-28-20/h4-5,9,11,13-14,16,19,24H,6-8,10H2,1-3H3/t13-,14-,16+,19-/m1/s1
InChIKeyHRNSVFQVEXEXQJ-GTACMHHNSA-N
XLogP3.28
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate (CID 155431027) is propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate is Cc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1CO.
What is the InChIKey of propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is HRNSVFQVEXEXQJ-GTACMHHNSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-11(2)26-21(25)14-6-13-7-16(13)19(8-14)27-15-4-5-18(22-9-15)20-17(10-24)12(3)23-28-20/h4-5,9,11,13-14,16,19,24H,6-8,10H2,1-3H3/t13-,14-,16+,19-/m1/s1.
What are the key properties of propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,3R,5R,6S)-5-[[6-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 155431027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).