ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate

C15H20N2O5S — CID 7286054

IUPACethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-2-22-15(19)14(18)16-11-12-7-6-10-17(12)23(20,21)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyPNIFCXCOVMHFFR-LBPRGKRZSA-N
MW340.40 g/mol
LogP0.52
Rot. Bonds5

About ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate

ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate (PubChem CID 7286054) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
PubChem CID7286054
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-2-22-15(19)14(18)16-11-12-7-6-10-17(12)23(20,21)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyPNIFCXCOVMHFFR-LBPRGKRZSA-N
XLogP0.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
CID 7286107
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-cyclopentyloxamide
CID 18574773
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
ethyl 2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylanilino]-2-oxoacetate
CID 7369009
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(2-methoxyphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222495
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate (CID 7286054) is ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate?
The InChIKey is PNIFCXCOVMHFFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-22-15(19)14(18)16-11-12-7-6-10-17(12)23(20,21)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate?
ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate has a molecular weight of 340.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 7286054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).