[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone

C16H21NO3 — CID 137339953

IUPAC[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-7-20-13-5-3-11(4-6-13)16(19)17-9-12-8-15(18)14(12)10-17/h3-6,12,14-15,18H,2,7-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyMAFMEQXLJFNAOB-VHDGCEQUSA-N
MW275.35 g/mol
LogP1.93
Rot. Bonds4

About [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone

[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone (PubChem CID 137339953) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
PubChem CID137339953
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-7-20-13-5-3-11(4-6-13)16(19)17-9-12-8-15(18)14(12)10-17/h3-6,12,14-15,18H,2,7-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyMAFMEQXLJFNAOB-VHDGCEQUSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone with MolForge

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Related Compounds

(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137337743
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propoxyphenyl)methanone
CID 172668087
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone (CID 137339953) is [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)cc1.
What is the InChIKey of [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone?
The InChIKey is MAFMEQXLJFNAOB-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-7-20-13-5-3-11(4-6-13)16(19)17-9-12-8-15(18)14(12)10-17/h3-6,12,14-15,18H,2,7-10H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone?
[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 137339953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).