benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H25NO7 — CID 54484637

IUPACbenzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(O)[C@H]1C(=CC(=O)OC)N2[C@@H](C(=O)OCc3ccccc3)C(=CCO)O[C@H]12
InChIInChI=1S/C21H25NO7/c1-3-15(24)18-14(11-17(25)27-2)22-19(16(9-10-23)29-20(18)22)21(26)28-12-13-7-5-4-6-8-13/h4-9,11,15,18-20,23-24H,3,10,12H2,1-2H3/t15?,18-,19-,20-/m1/s1
InChIKeyXRLGRVQJTLSCJU-NKSDPYKRSA-N
MW403.43 g/mol
LogP1.09
Rot. Bonds7

About benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54484637) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54484637
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namebenzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(O)[C@H]1C(=CC(=O)OC)N2[C@@H](C(=O)OCc3ccccc3)C(=CCO)O[C@H]12
InChIInChI=1S/C21H25NO7/c1-3-15(24)18-14(11-17(25)27-2)22-19(16(9-10-23)29-20(18)22)21(26)28-12-13-7-5-4-6-8-13/h4-9,11,15,18-20,23-24H,3,10,12H2,1-2H3/t15?,18-,19-,20-/m1/s1
InChIKeyXRLGRVQJTLSCJU-NKSDPYKRSA-N
XLogP1.09
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54460893
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
CID 54429052
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54484637) is benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCC(O)[C@H]1C(=CC(=O)OC)N2[C@@H](C(=O)OCc3ccccc3)C(=CCO)O[C@H]12.
What is the InChIKey of benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XRLGRVQJTLSCJU-NKSDPYKRSA-N. The full InChI is InChI=1S/C21H25NO7/c1-3-15(24)18-14(11-17(25)27-2)22-19(16(9-10-23)29-20(18)22)21(26)28-12-13-7-5-4-6-8-13/h4-9,11,15,18-20,23-24H,3,10,12H2,1-2H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54484637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).