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

C22H28ClNO5 — CID 86714942

IUPACtert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-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](c2ccc(Cl)cc2)COC1=O
InChIInChI=1S/C22H28ClNO5/c1-22(2,3)29-20(26)13-16-7-5-4-6-8-19(25)24-18(14-28-21(16)27)15-9-11-17(23)12-10-15/h4-5,9-12,16,18H,6-8,13-14H2,1-3H3,(H,24,25)/b5-4+/t16-,18-/m0/s1
InChIKeyYNKYOYRMFFYVFY-NCWIEVAOSA-N
MW421.92 g/mol
LogP4.13
Rot. Bonds3

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

tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate (PubChem CID 86714942) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
PubChem CID86714942
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Nametert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-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](c2ccc(Cl)cc2)COC1=O
InChIInChI=1S/C22H28ClNO5/c1-22(2,3)29-20(26)13-16-7-5-4-6-8-19(25)24-18(14-28-21(16)27)15-9-11-17(23)12-10-15/h4-5,9-12,16,18H,6-8,13-14H2,1-3H3,(H,24,25)/b5-4+/t16-,18-/m0/s1
InChIKeyYNKYOYRMFFYVFY-NCWIEVAOSA-N
XLogP4.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.13
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)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate (CID 86714942) is tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-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](c2ccc(Cl)cc2)COC1=O.
What is the InChIKey of tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The InChIKey is YNKYOYRMFFYVFY-NCWIEVAOSA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-22(2,3)29-20(26)13-16-7-5-4-6-8-19(25)24-18(14-28-21(16)27)15-9-11-17(23)12-10-15/h4-5,9-12,16,18H,6-8,13-14H2,1-3H3,(H,24,25)/b5-4+/t16-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate has a molecular weight of 421.92 g/mol, XLogP of 4.13, 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)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate is sourced from PubChem (CID 86714942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).