(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid

C14H20N2O6 — CID 171380107

IUPAC(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
SMILESCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(C(=O)O)C(=O)N12
InChIInChI=1S/C14H20N2O6/c1-7(2)9-10(17)15-6-4-5-8(15)14(21)16(9)11(18)13(3,22-14)12(19)20/h7-9,21H,4-6H2,1-3H3,(H,19,20)/t8-,9-,13+,14-/m0/s1
InChIKeyQBWNXZGTDMDDJC-AWRWRYAPSA-N
MW312.32 g/mol
LogP-0.64
Rot. Bonds2

About (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid

(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid (PubChem CID 171380107) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
PubChem CID171380107
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
SMILESCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(C(=O)O)C(=O)N12
InChIInChI=1S/C14H20N2O6/c1-7(2)9-10(17)15-6-4-5-8(15)14(21)16(9)11(18)13(3,22-14)12(19)20/h7-9,21H,4-6H2,1-3H3,(H,19,20)/t8-,9-,13+,14-/m0/s1
InChIKeyQBWNXZGTDMDDJC-AWRWRYAPSA-N
XLogP-0.64
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid?
The IUPAC name of (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid (CID 171380107) is (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid?
The canonical SMILES for (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid is CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(C(=O)O)C(=O)N12.
What is the InChIKey of (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid?
The InChIKey is QBWNXZGTDMDDJC-AWRWRYAPSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-7(2)9-10(17)15-6-4-5-8(15)14(21)16(9)11(18)13(3,22-14)12(19)20/h7-9,21H,4-6H2,1-3H3,(H,19,20)/t8-,9-,13+,14-/m0/s1.
What are the key properties of (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid?
(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid is sourced from PubChem (CID 171380107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).