(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

C19H27NO4 — CID 102308622

IUPAC(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCCOC(OCC)[C@@H]1C(=O)N2CCC[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H27NO4/c1-3-22-19(23-4-2)16-17-15(11-8-12-20(17)18(16)21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15-17,19H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyXUKTWBGEFQIAEB-ULQDDVLXSA-N
MW333.43 g/mol
LogP2.59
Rot. Bonds8

About (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 102308622) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
PubChem CID102308622
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCCOC(OCC)[C@@H]1C(=O)N2CCC[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H27NO4/c1-3-22-19(23-4-2)16-17-15(11-8-12-20(17)18(16)21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15-17,19H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyXUKTWBGEFQIAEB-ULQDDVLXSA-N
XLogP2.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

(5S,6R,7R)-7-phenyl-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308620
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
2-[(1S,2R)-2-phenylmethoxycyclopentyl]isoindole-1,3-dione
CID 68810098
(2R,3R)-2-methoxy-3-phenylmethoxyoxane
CID 139918795
(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102151512
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11124483
[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
[(1R,2R)-2-phenylmethoxycyclopentyl]azanium
CID 11863648
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (CID 102308622) is (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is CCOC(OCC)[C@@H]1C(=O)N2CCC[C@H](OCc3ccccc3)[C@@H]12.
What is the InChIKey of (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is XUKTWBGEFQIAEB-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-22-19(23-4-2)16-17-15(11-8-12-20(17)18(16)21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15-17,19H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 333.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 102308622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).