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

C23H25NO3 — CID 134836589

IUPAC(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C23H25NO3/c1-2-19-20-13-22(27-15-18-11-7-4-8-12-18)21(24(20)23(19)25)16-26-14-17-9-5-3-6-10-17/h2-12,20-22H,13-16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyJKIDBFCMDPRMBB-FSSWDIPSSA-N
MW363.46 g/mol
LogP3.72
Rot. Bonds7

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

(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836589) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836589
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C23H25NO3/c1-2-19-20-13-22(27-15-18-11-7-4-8-12-18)21(24(20)23(19)25)16-26-14-17-9-5-3-6-10-17/h2-12,20-22H,13-16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyJKIDBFCMDPRMBB-FSSWDIPSSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.72
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

(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836476
(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836527
(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836586
(2S,3S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836587
tert-butyl (2S,3S,5R)-5-(2-methoxy-2-oxoethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 13602406
benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15016661
Benzhydryl 1-Acetoxy-2-methylcarbapenam-3-carboxylate
CID 70509313
benzyl (2R)-6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516152

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836589) is (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CC=C1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.
What is the InChIKey of (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is JKIDBFCMDPRMBB-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-19-20-13-22(27-15-18-11-7-4-8-12-18)21(24(20)23(19)25)16-26-14-17-9-5-3-6-10-17/h2-12,20-22H,13-16H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 363.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).