methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate

C20H33NO5 — CID 102595505

IUPACmethyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate
SMILESCOC(=O)CC(=O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12
InChIInChI=1S/C20H33NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-16,18H,3-14H2,1-2H3/t15-,16-,18-/m0/s1
InChIKeyOPEGEKGOKMBSPV-BQFCYCMXSA-N
MW367.49 g/mol
LogP4.00
Rot. Bonds12

About methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate

methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate (PubChem CID 102595505) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate.

Molecular Properties

Compound Namemethyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate
PubChem CID102595505
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Namemethyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate
SMILESCOC(=O)CC(=O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12
InChIInChI=1S/C20H33NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-16,18H,3-14H2,1-2H3/t15-,16-,18-/m0/s1
InChIKeyOPEGEKGOKMBSPV-BQFCYCMXSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate with MolForge

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Related Compounds

methyl 5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxopentanoate
CID 134853328
methyl (3R)-5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxypentanoate
CID 134853329
methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate
CID 23628783
methyl (10S)-12-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-10-hydroxydodecanoate
CID 102595506

Frequently Asked Questions

What is the IUPAC name of methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate?
The IUPAC name of methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate (CID 102595505) is methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate.
What is the SMILES notation for methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate?
The canonical SMILES for methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate is COC(=O)CC(=O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12.
What is the InChIKey of methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate?
The InChIKey is OPEGEKGOKMBSPV-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H33NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-16,18H,3-14H2,1-2H3/t15-,16-,18-/m0/s1.
What are the key properties of methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate?
methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate has a molecular weight of 367.49 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxododecanoate is sourced from PubChem (CID 102595505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).