methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C20H31NO3 — CID 69429788

IUPACmethyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C2CC3CCC2(C)C3(C)C)CC2C[C@@H](O)[C@@H]1N2C
InChIInChI=1S/C20H31NO3/c1-19(2)11-6-7-20(19,3)14(8-11)13-9-12-10-15(22)17(21(12)4)16(13)18(23)24-5/h11-12,14-15,17,22H,6-10H2,1-5H3/t11?,12?,14?,15-,17+,20?/m1/s1
InChIKeyKVHFHGNVKNVFHU-KSQRJKHOSA-N
MW333.47 g/mol
LogP2.76
Rot. Bonds2

About methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 69429788) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID69429788
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namemethyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C2CC3CCC2(C)C3(C)C)CC2C[C@@H](O)[C@@H]1N2C
InChIInChI=1S/C20H31NO3/c1-19(2)11-6-7-20(19,3)14(8-11)13-9-12-10-15(22)17(21(12)4)16(13)18(23)24-5/h11-12,14-15,17,22H,6-10H2,1-5H3/t11?,12?,14?,15-,17+,20?/m1/s1
InChIKeyKVHFHGNVKNVFHU-KSQRJKHOSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 69429788) is methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(C2CC3CCC2(C)C3(C)C)CC2C[C@@H](O)[C@@H]1N2C.
What is the InChIKey of methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KVHFHGNVKNVFHU-KSQRJKHOSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2)11-6-7-20(19,3)14(8-11)13-9-12-10-15(22)17(21(12)4)16(13)18(23)24-5/h11-12,14-15,17,22H,6-10H2,1-5H3/t11?,12?,14?,15-,17+,20?/m1/s1.
What are the key properties of methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7R)-7-hydroxy-8-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69429788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).