[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate

C18H24N2O5S — CID 9045623

IUPAC[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H24N2O5S/c19-14-7-5-13(6-8-14)18(22)25-11-17(21)20(15-3-1-2-4-15)16-9-10-26(23,24)12-16/h5-8,15-16H,1-4,9-12,19H2/t16-/m0/s1
InChIKeyXCWNFCFIWLICRS-INIZCTEOSA-N
MW380.47 g/mol
LogP1.38
Rot. Bonds5

About [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate (PubChem CID 9045623) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
PubChem CID9045623
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H24N2O5S/c19-14-7-5-13(6-8-14)18(22)25-11-17(21)20(15-3-1-2-4-15)16-9-10-26(23,24)12-16/h5-8,15-16H,1-4,9-12,19H2/t16-/m0/s1
InChIKeyXCWNFCFIWLICRS-INIZCTEOSA-N
XLogP1.38
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7703996
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 43032167
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate (CID 9045623) is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The InChIKey is XCWNFCFIWLICRS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O5S/c19-14-7-5-13(6-8-14)18(22)25-11-17(21)20(15-3-1-2-4-15)16-9-10-26(23,24)12-16/h5-8,15-16H,1-4,9-12,19H2/t16-/m0/s1.
What are the key properties of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate?
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate has a molecular weight of 380.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 9045623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).