(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione

C13H22N2O3 — CID 89433157

IUPAC(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCCOC[C@H](C)C(=O)N1
InChIInChI=1S/C13H22N2O3/c1-9(2)11-4-5-12(16)14-6-7-18-8-10(3)13(17)15-11/h4-5,9-11H,6-8H2,1-3H3,(H,14,16)(H,15,17)/b5-4+/t10-,11+/m0/s1
InChIKeyPJZKXDFHWWDREO-BXXZLRJFSA-N
MW254.33 g/mol
LogP0.47
Rot. Bonds1

About (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione

(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione (PubChem CID 89433157) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione.

Molecular Properties

Compound Name(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
PubChem CID89433157
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCCOC[C@H](C)C(=O)N1
InChIInChI=1S/C13H22N2O3/c1-9(2)11-4-5-12(16)14-6-7-18-8-10(3)13(17)15-11/h4-5,9-11H,6-8H2,1-3H3,(H,14,16)(H,15,17)/b5-4+/t10-,11+/m0/s1
InChIKeyPJZKXDFHWWDREO-BXXZLRJFSA-N
XLogP0.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The IUPAC name of (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione (CID 89433157) is (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione.
What is the SMILES notation for (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The canonical SMILES for (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione is CC(C)[C@H]1/C=C/C(=O)NCCOC[C@H](C)C(=O)N1.
What is the InChIKey of (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The InChIKey is PJZKXDFHWWDREO-BXXZLRJFSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)11-4-5-12(16)14-6-7-18-8-10(3)13(17)15-11/h4-5,9-11H,6-8H2,1-3H3,(H,14,16)(H,15,17)/b5-4+/t10-,11+/m0/s1.
What are the key properties of (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
(6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione has a molecular weight of 254.33 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8S,11S)-11-methyl-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione is sourced from PubChem (CID 89433157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).