[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate

C16H21N3O6 — CID 90677759

IUPAC[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]12
InChIInChI=1S/C16H21N3O6/c1-8(20)23-11-9(7-22-14(21)16(2,3)4)24-13-12(11)25-15-18-10(17)5-6-19(13)15/h5-6,9,11-13,17H,7H2,1-4H3/b17-10+/t9-,11-,12+,13-/m1/s1
InChIKeyYPRLCACCNWKHQB-YAYBMZQESA-N
MW351.36 g/mol
LogP0.54
Rot. Bonds3

About [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate

[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 90677759) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID90677759
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]12
InChIInChI=1S/C16H21N3O6/c1-8(20)23-11-9(7-22-14(21)16(2,3)4)24-13-12(11)25-15-18-10(17)5-6-19(13)15/h5-6,9,11-13,17H,7H2,1-4H3/b17-10+/t9-,11-,12+,13-/m1/s1
InChIKeyYPRLCACCNWKHQB-YAYBMZQESA-N
XLogP0.54
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
CID 90677761
[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
CID 90669274
(10-oxo-5-trimethylsilyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 617362
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
CID 90677744
[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
CID 90669276
[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
CID 90669281
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
CID 101280467
[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
CID 90677769
[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
CID 90669268

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate (CID 90677759) is [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YPRLCACCNWKHQB-YAYBMZQESA-N. The full InChI is InChI=1S/C16H21N3O6/c1-8(20)23-11-9(7-22-14(21)16(2,3)4)24-13-12(11)25-15-18-10(17)5-6-19(13)15/h5-6,9,11-13,17H,7H2,1-4H3/b17-10+/t9-,11-,12+,13-/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate?
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 351.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90677759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).