tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate

C22H29NO5 — CID 67311782

IUPACtert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C22H29NO5/c1-22(2,3)28-20(25)14-17-12-8-5-9-13-19(24)23-18(15-27-21(17)26)16-10-6-4-7-11-16/h4-8,10-11,17-18H,9,12-15H2,1-3H3,(H,23,24)/b8-5+/t17-,18-/m0/s1
InChIKeyBJRLEQBLNKLHFN-ZGCXVMDJSA-N
MW387.48 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate

tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate (PubChem CID 67311782) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
PubChem CID67311782
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nametert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C22H29NO5/c1-22(2,3)28-20(25)14-17-12-8-5-9-13-19(24)23-18(15-27-21(17)26)16-10-6-4-7-11-16/h4-8,10-11,17-18H,9,12-15H2,1-3H3,(H,23,24)/b8-5+/t17-,18-/m0/s1
InChIKeyBJRLEQBLNKLHFN-ZGCXVMDJSA-N
XLogP3.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate (CID 67311782) is tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The InChIKey is BJRLEQBLNKLHFN-ZGCXVMDJSA-N. The full InChI is InChI=1S/C22H29NO5/c1-22(2,3)28-20(25)14-17-12-8-5-9-13-19(24)23-18(15-27-21(17)26)16-10-6-4-7-11-16/h4-8,10-11,17-18H,9,12-15H2,1-3H3,(H,23,24)/b8-5+/t17-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,8E,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate is sourced from PubChem (CID 67311782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).