tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H23NO3 — CID 11276834

IUPACtert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(O)[C@H]1C=C[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h5,7,9-12,16H,6,8H2,1-4H3/t9?,10-,11+,12-/m0/s1
InChIKeyPBSBGMGVWACFIV-YATPEIPISA-N
MW253.34 g/mol
LogP2.32
Rot. Bonds1

About tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 11276834) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID11276834
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(O)[C@H]1C=C[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h5,7,9-12,16H,6,8H2,1-4H3/t9?,10-,11+,12-/m0/s1
InChIKeyPBSBGMGVWACFIV-YATPEIPISA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 11276834) is tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(O)[C@H]1C=C[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is PBSBGMGVWACFIV-YATPEIPISA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h5,7,9-12,16H,6,8H2,1-4H3/t9?,10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 11276834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).