prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate

C14H21NO4 — CID 164787980

IUPACprop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
SMILESC=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1OC)O3
InChIInChI=1S/C14H21NO4/c1-3-8-18-13(16)15-7-6-14-5-4-10(19-14)9-11(14)12(15)17-2/h3,10-12H,1,4-9H2,2H3/t10-,11+,12?,14-/m0/s1
InChIKeyRNKIOCGXYAHRER-BRZZBQFESA-N
MW267.32 g/mol
LogP1.92
Rot. Bonds3

About prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate

prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate (PubChem CID 164787980) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
PubChem CID164787980
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameprop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
SMILESC=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1OC)O3
InChIInChI=1S/C14H21NO4/c1-3-8-18-13(16)15-7-6-14-5-4-10(19-14)9-11(14)12(15)17-2/h3,10-12H,1,4-9H2,2H3/t10-,11+,12?,14-/m0/s1
InChIKeyRNKIOCGXYAHRER-BRZZBQFESA-N
XLogP1.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The IUPAC name of prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate (CID 164787980) is prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The canonical SMILES for prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate is C=CCOC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]2C1OC)O3.
What is the InChIKey of prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
The InChIKey is RNKIOCGXYAHRER-BRZZBQFESA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-8-18-13(16)15-7-6-14-5-4-10(19-14)9-11(14)12(15)17-2/h3,10-12H,1,4-9H2,2H3/t10-,11+,12?,14-/m0/s1.
What are the key properties of prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate?
prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate is sourced from PubChem (CID 164787980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).