ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate

C13H23NO3 — CID 98113502

IUPACethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
SMILESCCOC(=O)C[C@H](C)N1[C@@H]2CC[C@@H]1CC(O)C2
InChIInChI=1S/C13H23NO3/c1-3-17-13(16)6-9(2)14-10-4-5-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyAESFAZXEICLRIQ-HBNTYKKESA-N
MW241.33 g/mol
LogP1.32
Rot. Bonds4

About ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate

ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate (PubChem CID 98113502) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
PubChem CID98113502
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
SMILESCCOC(=O)C[C@H](C)N1[C@@H]2CC[C@@H]1CC(O)C2
InChIInChI=1S/C13H23NO3/c1-3-17-13(16)6-9(2)14-10-4-5-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyAESFAZXEICLRIQ-HBNTYKKESA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate with MolForge

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Related Compounds

ethyl 3-(4-hydroxypiperidin-1-yl)butanoate
CID 56994099
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
CID 79411173
ethyl 3-(3-aminoazetidin-1-yl)butanoate
CID 65249618
ethyl 3-cyclopropylbutanoate
CID 47078610
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-methoxypentan-1-one
CID 113375215
2-methylpropyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166764569
ethoxymethanedithioic acid;8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 87182344
4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
CID 79192626
ethyl 3-[(3R)-3-aminopiperidin-1-yl]butanoate
CID 102984888
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
CID 63763771
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpentanoate
CID 7567160

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate?
The IUPAC name of ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate (CID 98113502) is ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate?
The canonical SMILES for ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate is CCOC(=O)C[C@H](C)N1[C@@H]2CC[C@@H]1CC(O)C2.
What is the InChIKey of ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate?
The InChIKey is AESFAZXEICLRIQ-HBNTYKKESA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-17-13(16)6-9(2)14-10-4-5-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate?
ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate is sourced from PubChem (CID 98113502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).