(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

C19H25NO4 — CID 102308624

IUPAC(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCC1(C)OC[C@H]([C@@H]2C(=O)N3CCC[C@H](OCc4ccccc4)[C@@H]23)O1
InChIInChI=1S/C19H25NO4/c1-19(2)23-12-15(24-19)16-17-14(9-6-10-20(17)18(16)21)22-11-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyXNNISGRNNDXSTN-YVSFHVDLSA-N
MW331.41 g/mol
LogP2.34
Rot. Bonds4

About (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 102308624) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
PubChem CID102308624
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCC1(C)OC[C@H]([C@@H]2C(=O)N3CCC[C@H](OCc4ccccc4)[C@@H]23)O1
InChIInChI=1S/C19H25NO4/c1-19(2)23-12-15(24-19)16-17-14(9-6-10-20(17)18(16)21)22-11-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyXNNISGRNNDXSTN-YVSFHVDLSA-N
XLogP2.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Launch Full Analysis

Related Compounds

(5S,6R,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308623
(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836529
(2S,3S,5R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836531
(6S,7S)-8-oxo-2,2-dimethyl-5-methylidene-7-(1-(R)-benzyloxycarbonyloxyethyl)-3-oxa-1-azabicyclo[4.2.0]octane
CID 22843873
(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100038
(7S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100048
benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate
CID 67919462
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 10403529
methyl (4S,5R,6R,7R,8S,10S)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
CID 11092331
(3aR,7S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080725
(3aR,7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 12080727
(1S,2S,3R,8S,9R,13R)-11,11-dimethyl-7-methylidene-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
CID 12991019

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (CID 102308624) is (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is CC1(C)OC[C@H]([C@@H]2C(=O)N3CCC[C@H](OCc4ccccc4)[C@@H]23)O1.
What is the InChIKey of (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is XNNISGRNNDXSTN-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2)23-12-15(24-19)16-17-14(9-6-10-20(17)18(16)21)22-11-13-7-4-3-5-8-13/h3-5,7-8,14-17H,6,9-12H2,1-2H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
(5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 331.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 102308624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).