1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone

C16H21ClN2O2 — CID 166236364

IUPAC1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone
SMILESCC1(C)CN(C(=O)CNc2ccccc2Cl)[C@@H]2COC[C@@H]21
InChIInChI=1S/C16H21ClN2O2/c1-16(2)10-19(14-9-21-8-11(14)16)15(20)7-18-13-6-4-3-5-12(13)17/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyBCQSDPDKNNLURS-SMDDNHRTSA-N
MW308.81 g/mol
LogP2.64
Rot. Bonds3

About 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone

1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone (PubChem CID 166236364) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone
PubChem CID166236364
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone
SMILESCC1(C)CN(C(=O)CNc2ccccc2Cl)[C@@H]2COC[C@@H]21
InChIInChI=1S/C16H21ClN2O2/c1-16(2)10-19(14-9-21-8-11(14)16)15(20)7-18-13-6-4-3-5-12(13)17/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyBCQSDPDKNNLURS-SMDDNHRTSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone?
The IUPAC name of 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone (CID 166236364) is 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone is CC1(C)CN(C(=O)CNc2ccccc2Cl)[C@@H]2COC[C@@H]21.
What is the InChIKey of 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone?
The InChIKey is BCQSDPDKNNLURS-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-16(2)10-19(14-9-21-8-11(14)16)15(20)7-18-13-6-4-3-5-12(13)17/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone?
1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone has a molecular weight of 308.81 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone is sourced from PubChem (CID 166236364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).