(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

C12H21N3O4S — CID 133142269

IUPAC(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2C[C@@H]3[C@](CNS3(=O)=O)(C1)O2
InChIInChI=1S/C12H21N3O4S/c1-8(2)4-13-11(16)15-5-9-3-10-12(7-15,19-9)6-14-20(10,17)18/h8-10,14H,3-7H2,1-2H3,(H,13,16)/t9-,10+,12-/m0/s1
InChIKeyWYTCGHNHHSMZES-UMNHJUIQSA-N
MW303.38 g/mol
LogP-0.50
Rot. Bonds2

About (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (PubChem CID 133142269) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.

Molecular Properties

Compound Name(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
PubChem CID133142269
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2C[C@@H]3[C@](CNS3(=O)=O)(C1)O2
InChIInChI=1S/C12H21N3O4S/c1-8(2)4-13-11(16)15-5-9-3-10-12(7-15,19-9)6-14-20(10,17)18/h8-10,14H,3-7H2,1-2H3,(H,13,16)/t9-,10+,12-/m0/s1
InChIKeyWYTCGHNHHSMZES-UMNHJUIQSA-N
XLogP-0.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The IUPAC name of (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (CID 133142269) is (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.
What is the SMILES notation for (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The canonical SMILES for (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is CC(C)CNC(=O)N1C[C@@H]2C[C@@H]3[C@](CNS3(=O)=O)(C1)O2.
What is the InChIKey of (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The InChIKey is WYTCGHNHHSMZES-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-8(2)4-13-11(16)15-5-9-3-10-12(7-15,19-9)6-14-20(10,17)18/h8-10,14H,3-7H2,1-2H3,(H,13,16)/t9-,10+,12-/m0/s1.
What are the key properties of (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
(1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide has a molecular weight of 303.38 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-N-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is sourced from PubChem (CID 133142269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).