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

C20H33NO5 — CID 86715056

IUPACtert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
SMILESCCCC[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/CCC(=O)N1
InChIInChI=1S/C20H33NO5/c1-5-6-11-16-14-25-19(24)15(13-18(23)26-20(2,3)4)10-8-7-9-12-17(22)21-16/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,21,22)/b8-7+/t15-,16+/m0/s1
InChIKeyYQLWANASPOACBQ-APPUJDCNSA-N
MW367.49 g/mol
LogP3.29
Rot. Bonds5

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

tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate (PubChem CID 86715056) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
PubChem CID86715056
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Nametert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
SMILESCCCC[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/CCC(=O)N1
InChIInChI=1S/C20H33NO5/c1-5-6-11-16-14-25-19(24)15(13-18(23)26-20(2,3)4)10-8-7-9-12-17(22)21-16/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,21,22)/b8-7+/t15-,16+/m0/s1
InChIKeyYQLWANASPOACBQ-APPUJDCNSA-N
XLogP3.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.29
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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate (CID 86715056) is tert-butyl 2-[(3R,8E,11S)-3-butyl-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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate is CCCC[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/CCC(=O)N1.
What is the InChIKey of tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
The InChIKey is YQLWANASPOACBQ-APPUJDCNSA-N. The full InChI is InChI=1S/C20H33NO5/c1-5-6-11-16-14-25-19(24)15(13-18(23)26-20(2,3)4)10-8-7-9-12-17(22)21-16/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,21,22)/b8-7+/t15-,16+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate?
tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate has a molecular weight of 367.49 g/mol, XLogP of 3.29, 5 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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate is sourced from PubChem (CID 86715056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).