ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate

C14H16N2O4 — CID 155901080

IUPACethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3ccccc3[C@@H]21
InChIInChI=1S/C14H16N2O4/c1-2-19-14(18)16-7-9(13(15)17)12-11(16)8-5-3-4-6-10(8)20-12/h3-6,9,11-12H,2,7H2,1H3,(H2,15,17)/t9-,11+,12+/m1/s1
InChIKeyJNVVZYKPRHRYDQ-USWWRNFRSA-N
MW276.29 g/mol
LogP1.06
Rot. Bonds2

About ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate

ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate (PubChem CID 155901080) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
PubChem CID155901080
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3ccccc3[C@@H]21
InChIInChI=1S/C14H16N2O4/c1-2-19-14(18)16-7-9(13(15)17)12-11(16)8-5-3-4-6-10(8)20-12/h3-6,9,11-12H,2,7H2,1H3,(H2,15,17)/t9-,11+,12+/m1/s1
InChIKeyJNVVZYKPRHRYDQ-USWWRNFRSA-N
XLogP1.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

butyl (3R,3aS,8bS)-3-carbamoyl-5-methyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate
CID 134786211
ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786991
diethyl (3R,3aS,8bS)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1,3-dicarboxylate
CID 134786758
ethyl (3R,3aS,8bS)-1-(dimethylcarbamoyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786268
ethyl (3R,3aS,8bS)-1-(benzylcarbamoyl)-5-fluoro-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134787050
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 141272617
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
(2R)-4-[2-(diethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8850747
ethyl 3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 165407566
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
2-(2-ethyl-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid
CID 19098614

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate (CID 155901080) is ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate is CCOC(=O)N1C[C@@H](C(N)=O)[C@@H]2Oc3ccccc3[C@@H]21.
What is the InChIKey of ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
The InChIKey is JNVVZYKPRHRYDQ-USWWRNFRSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-19-14(18)16-7-9(13(15)17)12-11(16)8-5-3-4-6-10(8)20-12/h3-6,9,11-12H,2,7H2,1H3,(H2,15,17)/t9-,11+,12+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate?
ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-3-carbamoyl-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 155901080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).