ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C11H17NO6 — CID 100959228

IUPACethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(N)=O)[C@@H]2OCO[C@@H]2[C@H]1O
InChIInChI=1S/C11H17NO6/c1-2-16-11(15)5-3-6(10(12)14)8-9(7(5)13)18-4-17-8/h5-9,13H,2-4H2,1H3,(H2,12,14)/t5-,6-,7+,8+,9-/m1/s1
InChIKeyIDXOHIFXZGRQEQ-XGQMLPDNSA-N
MW259.26 g/mol
LogP-1.23
Rot. Bonds3

About ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 100959228) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID100959228
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nameethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C(N)=O)[C@@H]2OCO[C@@H]2[C@H]1O
InChIInChI=1S/C11H17NO6/c1-2-16-11(15)5-3-6(10(12)14)8-9(7(5)13)18-4-17-8/h5-9,13H,2-4H2,1H3,(H2,12,14)/t5-,6-,7+,8+,9-/m1/s1
InChIKeyIDXOHIFXZGRQEQ-XGQMLPDNSA-N
XLogP-1.23
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid
CID 15450237
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
ethyl 5-hydroxy-2-methylcyclohexane-1-carboxylate
CID 22614095
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 100959228) is ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is CCOC(=O)[C@@H]1C[C@@H](C(N)=O)[C@@H]2OCO[C@@H]2[C@H]1O.
What is the InChIKey of ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is IDXOHIFXZGRQEQ-XGQMLPDNSA-N. The full InChI is InChI=1S/C11H17NO6/c1-2-16-11(15)5-3-6(10(12)14)8-9(7(5)13)18-4-17-8/h5-9,13H,2-4H2,1H3,(H2,12,14)/t5-,6-,7+,8+,9-/m1/s1.
What are the key properties of ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 259.26 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 100959228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).