2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone

C19H28N2O3 — CID 131681931

IUPAC2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)CC=CCC1
InChIInChI=1S/C19H28N2O3/c1-19(6-3-2-4-7-19)18(23)21-12-14-10-15(24-16(14)13-21)11-17(22)20-8-5-9-20/h2-3,14-16H,4-13H2,1H3/t14-,15-,16+,19?/m0/s1
InChIKeyRUBXHCSYYNSCHV-IZQGTLBWSA-N
MW332.44 g/mol
LogP1.97
Rot. Bonds3

About 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone

2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone (PubChem CID 131681931) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
PubChem CID131681931
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)CC=CCC1
InChIInChI=1S/C19H28N2O3/c1-19(6-3-2-4-7-19)18(23)21-12-14-10-15(24-16(14)13-21)11-17(22)20-8-5-9-20/h2-3,14-16H,4-13H2,1H3/t14-,15-,16+,19?/m0/s1
InChIKeyRUBXHCSYYNSCHV-IZQGTLBWSA-N
XLogP1.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone with MolForge

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Related Compounds

2-[(2R,3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-pyrrolidin-1-ylethanone
CID 155879144
N-cyclobutyl-3-(1-methylcyclohex-3-ene-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870524
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 97484011
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840507
[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155875680
(7-cyclopropylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1-methylcyclohex-3-en-1-yl)methanone
CID 131691121
4-(ethoxymethyl)-2-ethyl-8-(1-methylcyclohex-3-ene-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131690520
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693181
2-[(2S,3aS,6aS)-5-cyclobutyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97478069

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone (CID 131681931) is 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone is CC1(C(=O)N2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)CC=CCC1.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone?
The InChIKey is RUBXHCSYYNSCHV-IZQGTLBWSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(6-3-2-4-7-19)18(23)21-12-14-10-15(24-16(14)13-21)11-17(22)20-8-5-9-20/h2-3,14-16H,4-13H2,1H3/t14-,15-,16+,19?/m0/s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone?
2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 131681931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).