methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

C13H19NO5 — CID 139120573

IUPACmethyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)CC/C=C/CCC(=O)O[C@H]1C
InChIInChI=1S/C13H19NO5/c1-9-12(13(17)18-2)14-10(15)7-5-3-4-6-8-11(16)19-9/h3-4,9,12H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9-,12-/m0/s1
InChIKeyVMRYHIDBBXTYFW-HUAUEDMRSA-N
MW269.30 g/mol
LogP0.71
Rot. Bonds1

About methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (PubChem CID 139120573) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
PubChem CID139120573
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)CC/C=C/CCC(=O)O[C@H]1C
InChIInChI=1S/C13H19NO5/c1-9-12(13(17)18-2)14-10(15)7-5-3-4-6-8-11(16)19-9/h3-4,9,12H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9-,12-/m0/s1
InChIKeyVMRYHIDBBXTYFW-HUAUEDMRSA-N
XLogP0.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-oxooxolane-2-carboxylate
CID 558879
(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 14140810
N-[(2R,3R,8E,11R)-2-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 86714904
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate
CID 11435842
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
3-methoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 175573058
tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
CID 6005824
methyl 5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylate
CID 54446812
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892
3,4-dihydro-1H-pyridin-2-one
CID 10898648

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The IUPAC name of methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (CID 139120573) is methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is COC(=O)[C@H]1NC(=O)CC/C=C/CCC(=O)O[C@H]1C.
What is the InChIKey of methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The InChIKey is VMRYHIDBBXTYFW-HUAUEDMRSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9-12(13(17)18-2)14-10(15)7-5-3-4-6-8-11(16)19-9/h3-4,9,12H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9-,12-/m0/s1.
What are the key properties of methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is sourced from PubChem (CID 139120573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).