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

C16H24N2O5 — CID 54149602

IUPAC[(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCN(CC)C(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C16H24N2O5/c1-5-18(6-2)13(19)10-8-21-14(22-15(20)17-4)12-9(10)7-11-16(12,3)23-11/h8-9,11-12,14H,5-7H2,1-4H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1
InChIKeyOGVCHNCWFWIVSF-AKAGURMFSA-N
MW324.38 g/mol
LogP1.24
Rot. Bonds4

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

[(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54149602) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-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-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54149602
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name[(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCN(CC)C(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C16H24N2O5/c1-5-18(6-2)13(19)10-8-21-14(22-15(20)17-4)12-9(10)7-11-16(12,3)23-11/h8-9,11-12,14H,5-7H2,1-4H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1
InChIKeyOGVCHNCWFWIVSF-AKAGURMFSA-N
XLogP1.24
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-(diethylcarbamoyl)-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-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54149602) is [(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-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-(diethylcarbamoyl)-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-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CCN(CC)C(=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-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is OGVCHNCWFWIVSF-AKAGURMFSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-18(6-2)13(19)10-8-21-14(22-15(20)17-4)12-9(10)7-11-16(12,3)23-11/h8-9,11-12,14H,5-7H2,1-4H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 324.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-7-(diethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54149602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).