benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H36NO4P — CID 54112582

IUPACbenzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CC[C@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36NO4P/c1-4-17-31-32(36(2,3)40)33(38)37(31)34(35(39)41-26-27-18-9-5-10-19-27)42(28-20-11-6-12-21-28,29-22-13-7-14-23-29)30-24-15-8-16-25-30/h4-16,18-25,31-32,40H,1,17,26H2,2-3H3/t31-,32+/m0/s1
InChIKeyNIDDINZPBRIPLZ-AJQTZOPKSA-N
MW577.66 g/mol
LogP5.03
Rot. Bonds10

About benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 54112582) has the molecular formula C36H36NO4P and a molecular weight of 577.66 g/mol. Its IUPAC name is benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID54112582
Molecular FormulaC36H36NO4P
Molecular Weight577.66 g/mol
Exact Mass577.24
IUPAC Namebenzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CC[C@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36NO4P/c1-4-17-31-32(36(2,3)40)33(38)37(31)34(35(39)41-26-27-18-9-5-10-19-27)42(28-20-11-6-12-21-28,29-22-13-7-14-23-29)30-24-15-8-16-25-30/h4-16,18-25,31-32,40H,1,17,26H2,2-3H3/t31-,32+/m0/s1
InChIKeyNIDDINZPBRIPLZ-AJQTZOPKSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 54112582) is benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CC[C@H]1[C@@H](C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is NIDDINZPBRIPLZ-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H36NO4P/c1-4-17-31-32(36(2,3)40)33(38)37(31)34(35(39)41-26-27-18-9-5-10-19-27)42(28-20-11-6-12-21-28,29-22-13-7-14-23-29)30-24-15-8-16-25-30/h4-16,18-25,31-32,40H,1,17,26H2,2-3H3/t31-,32+/m0/s1.
What are the key properties of benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 577.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 54112582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).