ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

C22H27NO5 — CID 162414542

IUPACethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](/C=C/C(=O)OCC)[C@@H](C(=O)OCC)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-4-15-14-17(12-13-18(24)27-5-2)19(22(26)28-6-3)20(15)23-21(25)16-10-8-7-9-11-16/h4,7-13,15,17,19-20H,1,5-6,14H2,2-3H3,(H,23,25)/b13-12+/t15-,17+,19-,20+/m1/s1
InChIKeyVYTCAQQDTLKRDN-ISQXEUFUSA-N
MW385.46 g/mol
LogP2.91
Rot. Bonds8

About ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 162414542) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
PubChem CID162414542
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](/C=C/C(=O)OCC)[C@@H](C(=O)OCC)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-4-15-14-17(12-13-18(24)27-5-2)19(22(26)28-6-3)20(15)23-21(25)16-10-8-7-9-11-16/h4,7-13,15,17,19-20H,1,5-6,14H2,2-3H3,(H,23,25)/b13-12+/t15-,17+,19-,20+/m1/s1
InChIKeyVYTCAQQDTLKRDN-ISQXEUFUSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (CID 162414542) is ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is C=C[C@@H]1C[C@H](/C=C/C(=O)OCC)[C@@H](C(=O)OCC)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is VYTCAQQDTLKRDN-ISQXEUFUSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-15-14-17(12-13-18(24)27-5-2)19(22(26)28-6-3)20(15)23-21(25)16-10-8-7-9-11-16/h4,7-13,15,17,19-20H,1,5-6,14H2,2-3H3,(H,23,25)/b13-12+/t15-,17+,19-,20+/m1/s1.
What are the key properties of ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 162414542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).