2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide

C16H20N4O — CID 66211056

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CN1CC2CNCC2C1)c1ccccc1
InChIInChI=1S/C16H20N4O/c17-6-7-20(15-4-2-1-3-5-15)16(21)12-19-10-13-8-18-9-14(13)11-19/h1-5,13-14,18H,7-12H2
InChIKeyBQLYTSLUZNNGIF-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.69
Rot. Bonds4

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 66211056) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
PubChem CID66211056
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CN1CC2CNCC2C1)c1ccccc1
InChIInChI=1S/C16H20N4O/c17-6-7-20(15-4-2-1-3-5-15)16(21)12-19-10-13-8-18-9-14(13)11-19/h1-5,13-14,18H,7-12H2
InChIKeyBQLYTSLUZNNGIF-UHFFFAOYSA-N
XLogP0.69
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616094
2-[(3R)-3-aminopiperidin-1-yl]-N-(cyanomethyl)-N-phenylacetamide
CID 102984942
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 120663653
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441928
N-(cyanomethyl)-2-(2,2-dimethylpiperazin-1-yl)-N-phenylacetamide
CID 65461386
2-(1-adamantyl)-N-(cyanomethyl)-N-phenylacetamide
CID 112772698
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-benzylacetamide;hydrochloride
CID 120663951
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
N-(cyanomethyl)-N-phenylcyclohexanecarboxamide
CID 82130138

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide (CID 66211056) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide is N#CCN(C(=O)CN1CC2CNCC2C1)c1ccccc1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is BQLYTSLUZNNGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-6-7-20(15-4-2-1-3-5-15)16(21)12-19-10-13-8-18-9-14(13)11-19/h1-5,13-14,18H,7-12H2.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 284.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 66211056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).