methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate

C14H21NO3 — CID 11276789

IUPACmethyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate
SMILESCOC(=O)CCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C14H21NO3/c1-17-12(16)5-3-2-4-11-13-9-6-7-10(8-9)14(13)18-15-11/h9-10,13-14H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyQMCGCIQOOZKLGM-DJBIQUGXSA-N
MW251.33 g/mol
LogP2.52
Rot. Bonds5

About methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate

methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate (PubChem CID 11276789) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate
PubChem CID11276789
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate
SMILESCOC(=O)CCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C14H21NO3/c1-17-12(16)5-3-2-4-11-13-9-6-7-10(8-9)14(13)18-15-11/h9-10,13-14H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyQMCGCIQOOZKLGM-DJBIQUGXSA-N
XLogP2.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate with MolForge

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Related Compounds

methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
CID 23239270
methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11414134
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 5-(5-pyridin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pentanoate
CID 86035175
methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate
CID 101226405
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11255957
methyl (5R)-5-hydroxy-5-trimethylsilylpentanoate
CID 88576652

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate?
The IUPAC name of methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate (CID 11276789) is methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate.
What is the SMILES notation for methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate?
The canonical SMILES for methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate is COC(=O)CCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate?
The InChIKey is QMCGCIQOOZKLGM-DJBIQUGXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-12(16)5-3-2-4-11-13-9-6-7-10(8-9)14(13)18-15-11/h9-10,13-14H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1.
What are the key properties of methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate?
methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate is sourced from PubChem (CID 11276789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).