propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate

C19H21NO5 — CID 11881811

IUPACpropan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C19H21NO5/c1-9(2)24-18(22)10-3-5-12(6-4-10)20-17(21)15-11-7-13-14(8-11)25-19(23)16(13)15/h3-6,9,11,13-16H,7-8H2,1-2H3,(H,20,21)/t11-,13+,14-,15-,16+/m1/s1
InChIKeyLLBUIDYEVHXNFM-ZIRHEVKLSA-N
MW343.38 g/mol
LogP2.39
Rot. Bonds4

About propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate

propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate (PubChem CID 11881811) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
PubChem CID11881811
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namepropan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C19H21NO5/c1-9(2)24-18(22)10-3-5-12(6-4-10)20-17(21)15-11-7-13-14(8-11)25-19(23)16(13)15/h3-6,9,11,13-16H,7-8H2,1-2H3,(H,20,21)/t11-,13+,14-,15-,16+/m1/s1
InChIKeyLLBUIDYEVHXNFM-ZIRHEVKLSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate (CID 11881811) is propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3)cc1.
What is the InChIKey of propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
The InChIKey is LLBUIDYEVHXNFM-ZIRHEVKLSA-N. The full InChI is InChI=1S/C19H21NO5/c1-9(2)24-18(22)10-3-5-12(6-4-10)20-17(21)15-11-7-13-14(8-11)25-19(23)16(13)15/h3-6,9,11,13-16H,7-8H2,1-2H3,(H,20,21)/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate?
propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate is sourced from PubChem (CID 11881811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).