methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

C16H21NO4 — CID 11460512

IUPACmethyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESC=CCC[C@@]12CCC3=C(C)OC(=O)N([C@@H]31)[C@H](C(=O)OC)C2
InChIInChI=1S/C16H21NO4/c1-4-5-7-16-8-6-11-10(2)21-15(19)17(13(11)16)12(9-16)14(18)20-3/h4,12-13H,1,5-9H2,2-3H3/t12-,13-,16-/m0/s1
InChIKeyANCBMXJMRFJBDL-XEZPLFJOSA-N
MW291.35 g/mol
LogP2.77
Rot. Bonds4

About methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (PubChem CID 11460512) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
PubChem CID11460512
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESC=CCC[C@@]12CCC3=C(C)OC(=O)N([C@@H]31)[C@H](C(=O)OC)C2
InChIInChI=1S/C16H21NO4/c1-4-5-7-16-8-6-11-10(2)21-15(19)17(13(11)16)12(9-16)14(18)20-3/h4,12-13H,1,5-9H2,2-3H3/t12-,13-,16-/m0/s1
InChIKeyANCBMXJMRFJBDL-XEZPLFJOSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The IUPAC name of methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (CID 11460512) is methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The canonical SMILES for methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is C=CCC[C@@]12CCC3=C(C)OC(=O)N([C@@H]31)[C@H](C(=O)OC)C2.
What is the InChIKey of methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The InChIKey is ANCBMXJMRFJBDL-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-7-16-8-6-11-10(2)21-15(19)17(13(11)16)12(9-16)14(18)20-3/h4,12-13H,1,5-9H2,2-3H3/t12-,13-,16-/m0/s1.
What are the key properties of methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is sourced from PubChem (CID 11460512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).