prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate

C21H36N2O5Si — CID 15117203

IUPACprop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H36N2O5Si/c1-8-11-27-20(26)23-10-9-15(13-23)17(24)12-16-18(19(25)22-16)14(2)28-29(6,7)21(3,4)5/h8,14-16,18H,1,9-13H2,2-7H3,(H,22,25)/t14-,15?,16-,18-/m1/s1
InChIKeyIMBPSRQQPBJHGW-ZXWBDNALSA-N
MW424.61 g/mol
LogP3.12
Rot. Bonds8

About prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate

prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 15117203) has the molecular formula C21H36N2O5Si and a molecular weight of 424.61 g/mol. Its IUPAC name is prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID15117203
Molecular FormulaC21H36N2O5Si
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Nameprop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H36N2O5Si/c1-8-11-27-20(26)23-10-9-15(13-23)17(24)12-16-18(19(25)22-16)14(2)28-29(6,7)21(3,4)5/h8,14-16,18H,1,9-13H2,2-7H3,(H,22,25)/t14-,15?,16-,18-/m1/s1
InChIKeyIMBPSRQQPBJHGW-ZXWBDNALSA-N
XLogP3.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate (CID 15117203) is prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is IMBPSRQQPBJHGW-ZXWBDNALSA-N. The full InChI is InChI=1S/C21H36N2O5Si/c1-8-11-27-20(26)23-10-9-15(13-23)17(24)12-16-18(19(25)22-16)14(2)28-29(6,7)21(3,4)5/h8,14-16,18H,1,9-13H2,2-7H3,(H,22,25)/t14-,15?,16-,18-/m1/s1.
What are the key properties of prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate?
prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 424.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).