[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C14H16N2O5S — CID 25162356

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1
InChIInChI=1S/C14H16N2O5S/c1-9(14(18)15-10-2-3-10)21-13(17)8-22-12-6-4-11(5-7-12)16(19)20/h4-7,9-10H,2-3,8H2,1H3,(H,15,18)
InChIKeyIONWETXPBSRZRJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.90
Rot. Bonds7

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 25162356) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID25162356
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1
InChIInChI=1S/C14H16N2O5S/c1-9(14(18)15-10-2-3-10)21-13(17)8-22-12-6-4-11(5-7-12)16(19)20/h4-7,9-10H,2-3,8H2,1H3,(H,15,18)
InChIKeyIONWETXPBSRZRJ-UHFFFAOYSA-N
XLogP1.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687812
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132044
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132106
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24979654
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982840
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132112
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24816552

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 25162356) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is IONWETXPBSRZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(14(18)15-10-2-3-10)21-13(17)8-22-12-6-4-11(5-7-12)16(19)20/h4-7,9-10H,2-3,8H2,1H3,(H,15,18).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 324.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 25162356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).