[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone

C16H20N4O4S — CID 120656988

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N4O4S/c21-15(18-8-10-6-17-7-11(10)9-18)12-2-1-5-19(12)16(22)13-3-4-14(25-13)20(23)24/h3-4,10-12,17H,1-2,5-9H2/t10-,11+,12?
InChIKeyBHVCRIGBIUEDAU-FOSCPWQOSA-N
MW364.43 g/mol
LogP0.94
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 120656988) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID120656988
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N4O4S/c21-15(18-8-10-6-17-7-11(10)9-18)12-2-1-5-19(12)16(22)13-3-4-14(25-13)20(23)24/h3-4,10-12,17H,1-2,5-9H2/t10-,11+,12?
InChIKeyBHVCRIGBIUEDAU-FOSCPWQOSA-N
XLogP0.94
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119395700
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 120660043
(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 95765280
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256853
N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119527887
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
N-(1-aminohexan-2-yl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119665699
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 120656988) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone is O=C(C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is BHVCRIGBIUEDAU-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H20N4O4S/c21-15(18-8-10-6-17-7-11(10)9-18)12-2-1-5-19(12)16(22)13-3-4-14(25-13)20(23)24/h3-4,10-12,17H,1-2,5-9H2/t10-,11+,12?.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 364.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 120656988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).