(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one

C15H17NO4 — CID 102308769

IUPAC(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
SMILESCO[C@H]1C(=O)N2CC[C@]3(c4ccccc4)OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C15H17NO4/c1-18-13-12-11-9-19-15(20-11,7-8-16(12)14(13)17)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyKMMVWLZNYANRGA-COMQUAJESA-N
MW275.30 g/mol
LogP0.88
Rot. Bonds2

About (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one

(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one (PubChem CID 102308769) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
PubChem CID102308769
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
SMILESCO[C@H]1C(=O)N2CC[C@]3(c4ccccc4)OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C15H17NO4/c1-18-13-12-11-9-19-15(20-11,7-8-16(12)14(13)17)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyKMMVWLZNYANRGA-COMQUAJESA-N
XLogP0.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 140611234
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10107549
(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 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 10522721
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
CID 10807316
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 11024982
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one?
The IUPAC name of (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one (CID 102308769) is (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one.
What is the SMILES notation for (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one?
The canonical SMILES for (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one is CO[C@H]1C(=O)N2CC[C@]3(c4ccccc4)OC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one?
The InChIKey is KMMVWLZNYANRGA-COMQUAJESA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-13-12-11-9-19-15(20-11,7-8-16(12)14(13)17)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one?
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one has a molecular weight of 275.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one is sourced from PubChem (CID 102308769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).