ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H25NO5 — CID 100980625

IUPACethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)CC[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-3-20-14(18)6-5-10-7-11-8-12(17)9-13(10)16(11)15(19)21-4-2/h10-13,17H,3-9H2,1-2H3/t10-,11+,12-,13+/m0/s1
InChIKeyXYMJHDXKVYQPSB-QNWHQSFQSA-N
MW299.37 g/mol
LogP1.70
Rot. Bonds5

About ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 100980625) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID100980625
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nameethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)CC[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-3-20-14(18)6-5-10-7-11-8-12(17)9-13(10)16(11)15(19)21-4-2/h10-13,17H,3-9H2,1-2H3/t10-,11+,12-,13+/m0/s1
InChIKeyXYMJHDXKVYQPSB-QNWHQSFQSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126652664
ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
CID 90286026
prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 167722616
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
CID 98113502
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
CID 63763771
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-[1-methyl-5-(methylamino)piperidin-3-yl]propanoate
CID 83989535
ethyl 3-[(2R,3R)-2-methoxyoxolan-3-yl]propanoate
CID 45094642

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 100980625) is ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)CC[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C(=O)OCC.
What is the InChIKey of ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XYMJHDXKVYQPSB-QNWHQSFQSA-N. The full InChI is InChI=1S/C15H25NO5/c1-3-20-14(18)6-5-10-7-11-8-12(17)9-13(10)16(11)15(19)21-4-2/h10-13,17H,3-9H2,1-2H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 100980625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).