[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C14H20N2O5 — CID 54544606

IUPAC[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C14H20N2O5/c1-4-16-11(17)8-6-19-12(20-13(18)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyZFQNSZRVUASEPN-RSUWGWRTSA-N
MW296.32 g/mol
LogP0.51
Rot. Bonds3

About [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54544606) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54544606
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C14H20N2O5/c1-4-16-11(17)8-6-19-12(20-13(18)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyZFQNSZRVUASEPN-RSUWGWRTSA-N
XLogP0.51
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54544606) is [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C.
What is the InChIKey of [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is ZFQNSZRVUASEPN-RSUWGWRTSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-16-11(17)8-6-19-12(20-13(18)15-3)10-7(8)5-9-14(10,2)21-9/h6-7,9-10,12H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t7-,9+,10-,12+,14+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 296.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54544606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).