(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one

C10H15NO4 — CID 90476392

IUPAC(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESC[C@H]1OC[C@H]2O[C@@H]3[C@H](C)C(=O)N3C[C@H]2O1
InChIInChI=1S/C10H15NO4/c1-5-9(12)11-3-7-8(15-10(5)11)4-13-6(2)14-7/h5-8,10H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m1/s1
InChIKeyLABCHFGDUPQQPV-MGPZHUSASA-N
MW213.23 g/mol
LogP-0.05
Rot. Bonds

About (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one

(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one (PubChem CID 90476392) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one.

Molecular Properties

Compound Name(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
PubChem CID90476392
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESC[C@H]1OC[C@H]2O[C@@H]3[C@H](C)C(=O)N3C[C@H]2O1
InChIInChI=1S/C10H15NO4/c1-5-9(12)11-3-7-8(15-10(5)11)4-13-6(2)14-7/h5-8,10H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m1/s1
InChIKeyLABCHFGDUPQQPV-MGPZHUSASA-N
XLogP-0.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The IUPAC name of (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one (CID 90476392) is (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one.
What is the SMILES notation for (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The canonical SMILES for (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one is C[C@H]1OC[C@H]2O[C@@H]3[C@H](C)C(=O)N3C[C@H]2O1.
What is the InChIKey of (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The InChIKey is LABCHFGDUPQQPV-MGPZHUSASA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-9(12)11-3-7-8(15-10(5)11)4-13-6(2)14-7/h5-8,10H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m1/s1.
What are the key properties of (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one has a molecular weight of 213.23 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one is sourced from PubChem (CID 90476392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).