1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one

C13H17N3O3S — CID 119410383

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C13H17N3O3S/c1-9(13(17)15-7-6-10(14)8-15)20-12-4-2-11(3-5-12)16(18)19/h2-5,9-10H,6-8,14H2,1H3/t9?,10-/m1/s1
InChIKeyQCHUXIFCKZLPLX-QVDQXJPCSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 119410383) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID119410383
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C13H17N3O3S/c1-9(13(17)15-7-6-10(14)8-15)20-12-4-2-11(3-5-12)16(18)19/h2-5,9-10H,6-8,14H2,1H3/t9?,10-/m1/s1
InChIKeyQCHUXIFCKZLPLX-QVDQXJPCSA-N
XLogP1.63
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
N-[4-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119379764
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
CID 55692297
2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 84964342
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 46604032
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 119410383) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is QCHUXIFCKZLPLX-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(13(17)15-7-6-10(14)8-15)20-12-4-2-11(3-5-12)16(18)19/h2-5,9-10H,6-8,14H2,1H3/t9?,10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 295.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 119410383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).