[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone

C19H27NO4 — CID 98060341

IUPAC[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2ccco2)C3)CC1
InChIInChI=1S/C19H27NO4/c1-23-16-8-4-13(5-9-16)18(21)20-14-6-7-15(20)12-19(22,11-14)17-3-2-10-24-17/h2-3,10,13-16,22H,4-9,11-12H2,1H3/t13?,14-,15+,16?,19?
InChIKeyVUAITKKEHNZOFM-VHWMCMCTSA-N
MW333.43 g/mol
LogP2.83
Rot. Bonds3

About [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone

[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 98060341) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone
PubChem CID98060341
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2ccco2)C3)CC1
InChIInChI=1S/C19H27NO4/c1-23-16-8-4-13(5-9-16)18(21)20-14-6-7-15(20)12-19(22,11-14)17-3-2-10-24-17/h2-3,10,13-16,22H,4-9,11-12H2,1H3/t13?,14-,15+,16?,19?
InChIKeyVUAITKKEHNZOFM-VHWMCMCTSA-N
XLogP2.83
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone (CID 98060341) is [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2ccco2)C3)CC1.
What is the InChIKey of [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is VUAITKKEHNZOFM-VHWMCMCTSA-N. The full InChI is InChI=1S/C19H27NO4/c1-23-16-8-4-13(5-9-16)18(21)20-14-6-7-15(20)12-19(22,11-14)17-3-2-10-24-17/h2-3,10,13-16,22H,4-9,11-12H2,1H3/t13?,14-,15+,16?,19?.
What are the key properties of [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone?
[(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 333.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 98060341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).