[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

C11H11F2N3O3 — CID 107122675

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESN[C@H]1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C11H11F2N3O3/c12-6-3-8(10(13)9(4-6)16(18)19)11(17)15-2-1-7(14)5-15/h3-4,7H,1-2,5,14H2/t7-/m0/s1
InChIKeyRQEVPNMPZMJITH-ZETCQYMHSA-N
MW271.22 g/mol
LogP1.05
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (PubChem CID 107122675) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
PubChem CID107122675
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESN[C@H]1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C11H11F2N3O3/c12-6-3-8(10(13)9(4-6)16(18)19)11(17)15-2-1-7(14)5-15/h3-4,7H,1-2,5,14H2/t7-/m0/s1
InChIKeyRQEVPNMPZMJITH-ZETCQYMHSA-N
XLogP1.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.05
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

(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107122468
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (CID 107122675) is [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone is N[C@H]1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The InChIKey is RQEVPNMPZMJITH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c12-6-3-8(10(13)9(4-6)16(18)19)11(17)15-2-1-7(14)5-15/h3-4,7H,1-2,5,14H2/t7-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone has a molecular weight of 271.22 g/mol, XLogP of 1.05, 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]-(2,5-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 107122675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).