(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione

C18H27NO4 — CID 163172474

IUPAC(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione
SMILESCC[C@H](C)C1NC(=O)C[C@H]2CCC(=O)[C@@H]2C/C=C\CCOC1=O
InChIInChI=1S/C18H27NO4/c1-3-12(2)17-18(22)23-10-6-4-5-7-14-13(8-9-15(14)20)11-16(21)19-17/h4-5,12-14,17H,3,6-11H2,1-2H3,(H,19,21)/b5-4-/t12-,13+,14+,17?/m0/s1
InChIKeyVXNXEXBBMYGFHB-NEZRVUHXSA-N
MW321.42 g/mol
LogP2.40
Rot. Bonds2

About (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione

(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione (PubChem CID 163172474) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione.

Molecular Properties

Compound Name(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione
PubChem CID163172474
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione
SMILESCC[C@H](C)C1NC(=O)C[C@H]2CCC(=O)[C@@H]2C/C=C\CCOC1=O
InChIInChI=1S/C18H27NO4/c1-3-12(2)17-18(22)23-10-6-4-5-7-14-13(8-9-15(14)20)11-16(21)19-17/h4-5,12-14,17H,3,6-11H2,1-2H3,(H,19,21)/b5-4-/t12-,13+,14+,17?/m0/s1
InChIKeyVXNXEXBBMYGFHB-NEZRVUHXSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione?
The IUPAC name of (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione (CID 163172474) is (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione.
What is the SMILES notation for (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione?
The canonical SMILES for (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione is CC[C@H](C)C1NC(=O)C[C@H]2CCC(=O)[C@@H]2C/C=C\CCOC1=O.
What is the InChIKey of (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione?
The InChIKey is VXNXEXBBMYGFHB-NEZRVUHXSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-12(2)17-18(22)23-10-6-4-5-7-14-13(8-9-15(14)20)11-16(21)19-17/h4-5,12-14,17H,3,6-11H2,1-2H3,(H,19,21)/b5-4-/t12-,13+,14+,17?/m0/s1.
What are the key properties of (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione?
(1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione has a molecular weight of 321.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10Z,13R)-5-[(2S)-butan-2-yl]-7-oxa-4-azabicyclo[11.3.0]hexadec-10-ene-3,6,14-trione is sourced from PubChem (CID 163172474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).