1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

C13H12ClFN2O5S — CID 120529512

IUPAC1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CSc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H12ClFN2O5S/c14-8-1-2-10(9(5-8)17(21)22)23-6-11(18)16-4-3-13(15,7-16)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyCKAZWGAQALOCCU-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.37
Rot. Bonds5

About 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529512) has the molecular formula C13H12ClFN2O5S and a molecular weight of 362.77 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529512
Molecular FormulaC13H12ClFN2O5S
Molecular Weight362.77 g/mol
Exact Mass362.01
IUPAC Name1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CSc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H12ClFN2O5S/c14-8-1-2-10(9(5-8)17(21)22)23-6-11(18)16-4-3-13(15,7-16)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyCKAZWGAQALOCCU-UHFFFAOYSA-N
XLogP2.37
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.37
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-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258744
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
CID 120534752
3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113248966
1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
CID 75520770

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120529512) is 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CSc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CKAZWGAQALOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O5S/c14-8-1-2-10(9(5-8)17(21)22)23-6-11(18)16-4-3-13(15,7-16)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20).
What are the key properties of 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 362.77 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).