tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H23NO5 — CID 90328089

IUPACtert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C[C@H]1C2CC(CC2O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-8-5-9(11(16)6-8)10(15)7-12(17)19-4/h8-11,16H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1
InChIKeyPMWDTKZBHJNQRC-MWJCJQSMSA-N
MW285.34 g/mol
LogP1.31
Rot. Bonds2

About tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90328089) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90328089
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C[C@H]1C2CC(CC2O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-8-5-9(11(16)6-8)10(15)7-12(17)19-4/h8-11,16H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1
InChIKeyPMWDTKZBHJNQRC-MWJCJQSMSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90328089) is tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C[C@H]1C2CC(CC2O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PMWDTKZBHJNQRC-MWJCJQSMSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-8-5-9(11(16)6-8)10(15)7-12(17)19-4/h8-11,16H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1.
What are the key properties of tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90328089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).