[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate

C24H25NO8 — CID 11691033

IUPAC[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-14(33-24(28)16-10-18(29-2)22(31-4)19(11-16)30-3)21-17(25-23(21)27)12-20(26)32-13-15-8-6-5-7-9-15/h5-12,14,21H,13H2,1-4H3,(H,25,27)/b17-12-/t14-,21-/m1/s1
InChIKeyLXKPHFXRDWTHNO-AAAVNFPLSA-N
MW455.46 g/mol
LogP2.63
Rot. Bonds9

About [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate

[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 11691033) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate
PubChem CID11691033
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H25NO8/c1-14(33-24(28)16-10-18(29-2)22(31-4)19(11-16)30-3)21-17(25-23(21)27)12-20(26)32-13-15-8-6-5-7-9-15/h5-12,14,21H,13H2,1-4H3,(H,25,27)/b17-12-/t14-,21-/m1/s1
InChIKeyLXKPHFXRDWTHNO-AAAVNFPLSA-N
XLogP2.63
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate
CID 11562805
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate (CID 11691033) is [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LXKPHFXRDWTHNO-AAAVNFPLSA-N. The full InChI is InChI=1S/C24H25NO8/c1-14(33-24(28)16-10-18(29-2)22(31-4)19(11-16)30-3)21-17(25-23(21)27)12-20(26)32-13-15-8-6-5-7-9-15/h5-12,14,21H,13H2,1-4H3,(H,25,27)/b17-12-/t14-,21-/m1/s1.
What are the key properties of [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate?
[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 455.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 11691033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).