(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid

C12H10F2N2O5 — CID 61137837

IUPAC(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H10F2N2O5/c13-7-5-8(14)10(16(20)21)4-6(7)11(17)15-3-1-2-9(15)12(18)19/h4-5,9H,1-3H2,(H,18,19)/t9-/m0/s1
InChIKeySHTAYCUYHPYAIN-VIFPVBQESA-N
MW300.22 g/mol
LogP1.56
Rot. Bonds3

About (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61137837) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID61137837
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H10F2N2O5/c13-7-5-8(14)10(16(20)21)4-6(7)11(17)15-3-1-2-9(15)12(18)19/h4-5,9H,1-3H2,(H,18,19)/t9-/m0/s1
InChIKeySHTAYCUYHPYAIN-VIFPVBQESA-N
XLogP1.56
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.56
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

(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 61137837) is (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SHTAYCUYHPYAIN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F2N2O5/c13-7-5-8(14)10(16(20)21)4-6(7)11(17)15-3-1-2-9(15)12(18)19/h4-5,9H,1-3H2,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 300.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).