(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one

C24H27NO3 — CID 90180936

IUPAC(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyXXJAWIIUIYRFCL-FSSWDIPSSA-N
MW377.48 g/mol
LogP4.11
Rot. Bonds7

About (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 90180936) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID90180936
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyXXJAWIIUIYRFCL-FSSWDIPSSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
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CID 69117610
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
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CID 175256880
(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 42640032
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(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11958153

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one (CID 90180936) is (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one is CC(C)=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.
What is the InChIKey of (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is XXJAWIIUIYRFCL-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 377.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 90180936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).