1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

C14H15N3O6S — CID 119354513

IUPAC1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESNC(=O)c1ccc(SCC(=O)N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6S/c15-13(19)8-1-2-11(10(5-8)17(22)23)24-7-12(18)16-4-3-9(6-16)14(20)21/h1-2,5,9H,3-4,6-7H2,(H2,15,19)(H,20,21)
InChIKeyFRDFEQHDYHIPOQ-UHFFFAOYSA-N
MW353.36 g/mol
LogP0.72
Rot. Bonds6

About 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354513) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
PubChem CID119354513
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESNC(=O)c1ccc(SCC(=O)N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6S/c15-13(19)8-1-2-11(10(5-8)17(22)23)24-7-12(18)16-4-3-9(6-16)14(20)21/h1-2,5,9H,3-4,6-7H2,(H2,15,19)(H,20,21)
InChIKeyFRDFEQHDYHIPOQ-UHFFFAOYSA-N
XLogP0.72
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114816
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681921
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (CID 119354513) is 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is NC(=O)c1ccc(SCC(=O)N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FRDFEQHDYHIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c15-13(19)8-1-2-11(10(5-8)17(22)23)24-7-12(18)16-4-3-9(6-16)14(20)21/h1-2,5,9H,3-4,6-7H2,(H2,15,19)(H,20,21).
What are the key properties of 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).