(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione

C13H21N3O3 — CID 53242012

IUPAC(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCCO/C=C/[C@H](N)C(=O)N1
InChIInChI=1S/C13H21N3O3/c1-9(2)11-3-4-12(17)15-6-8-19-7-5-10(14)13(18)16-11/h3-5,7,9-11H,6,8,14H2,1-2H3,(H,15,17)(H,16,18)/b4-3+,7-5+/t10-,11+/m0/s1
InChIKeyYVGKAIRVEVFWLG-IIKFNFNLSA-N
MW267.33 g/mol
LogP-0.33
Rot. Bonds1

About (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione

(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione (PubChem CID 53242012) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione.

Molecular Properties

Compound Name(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
PubChem CID53242012
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCCO/C=C/[C@H](N)C(=O)N1
InChIInChI=1S/C13H21N3O3/c1-9(2)11-3-4-12(17)15-6-8-19-7-5-10(14)13(18)16-11/h3-5,7,9-11H,6,8,14H2,1-2H3,(H,15,17)(H,16,18)/b4-3+,7-5+/t10-,11+/m0/s1
InChIKeyYVGKAIRVEVFWLG-IIKFNFNLSA-N
XLogP-0.33
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione?
The IUPAC name of (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione (CID 53242012) is (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione.
What is the SMILES notation for (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione?
The canonical SMILES for (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione is CC(C)[C@H]1/C=C/C(=O)NCCO/C=C/[C@H](N)C(=O)N1.
What is the InChIKey of (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione?
The InChIKey is YVGKAIRVEVFWLG-IIKFNFNLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)11-3-4-12(17)15-6-8-19-7-5-10(14)13(18)16-11/h3-5,7,9-11H,6,8,14H2,1-2H3,(H,15,17)(H,16,18)/b4-3+,7-5+/t10-,11+/m0/s1.
What are the key properties of (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione?
(6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione has a molecular weight of 267.33 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8S,11S,12E)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclotrideca-6,12-diene-5,10-dione is sourced from PubChem (CID 53242012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).