[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride

C11H13ClFN3O3 — CID 119934188

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12FN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1
InChIKeyRYLRXRXFVDNDNT-QRPNPIFTSA-N
MW289.69 g/mol
LogP1.33
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119934188) has the molecular formula C11H13ClFN3O3 and a molecular weight of 289.69 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
PubChem CID119934188
Molecular FormulaC11H13ClFN3O3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12FN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1
InChIKeyRYLRXRXFVDNDNT-QRPNPIFTSA-N
XLogP1.33
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859
(3-aminopyrrolidin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103806148
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 115737892
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride (CID 119934188) is [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is RYLRXRXFVDNDNT-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H12FN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 289.69 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119934188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).