2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate

C21H27NO6 — CID 134984238

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate
SMILESCCOC(=O)/C(C)=C1\C[C@@H](C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-6-26-18(23)14(2)16-12-17(22(16)20(25)28-21(3,4)5)19(24)27-13-15-10-8-7-9-11-15/h7-11,17H,6,12-13H2,1-5H3/b16-14+/t17-/m0/s1
InChIKeyOWTXVJWTZKDWRC-ZQHZRZASSA-N
MW389.45 g/mol
LogP3.58
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate (PubChem CID 134984238) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate
PubChem CID134984238
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate
SMILESCCOC(=O)/C(C)=C1\C[C@@H](C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-6-26-18(23)14(2)16-12-17(22(16)20(25)28-21(3,4)5)19(24)27-13-15-10-8-7-9-11-15/h7-11,17H,6,12-13H2,1-5H3/b16-14+/t17-/m0/s1
InChIKeyOWTXVJWTZKDWRC-ZQHZRZASSA-N
XLogP3.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate (CID 134984238) is 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate is CCOC(=O)/C(C)=C1\C[C@@H](C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate?
The InChIKey is OWTXVJWTZKDWRC-ZQHZRZASSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-26-18(23)14(2)16-12-17(22(16)20(25)28-21(3,4)5)19(24)27-13-15-10-8-7-9-11-15/h7-11,17H,6,12-13H2,1-5H3/b16-14+/t17-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate is sourced from PubChem (CID 134984238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).