[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C21H23ClN2O5S — CID 55936688

IUPAC[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H23ClN2O5S/c1-23(11-12-28-16-8-6-15(22)7-9-16)19(25)14-29-21(27)17-4-2-10-24(17)20(26)18-5-3-13-30-18/h3,5-9,13,17H,2,4,10-12,14H2,1H3/t17-/m0/s1
InChIKeyPUFJHDIPXSPRRC-KRWDZBQOSA-N
MW450.94 g/mol
LogP3.09
Rot. Bonds8

About [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55936688) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55936688
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H23ClN2O5S/c1-23(11-12-28-16-8-6-15(22)7-9-16)19(25)14-29-21(27)17-4-2-10-24(17)20(26)18-5-3-13-30-18/h3,5-9,13,17H,2,4,10-12,14H2,1H3/t17-/m0/s1
InChIKeyPUFJHDIPXSPRRC-KRWDZBQOSA-N
XLogP3.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
N-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 78784190
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
2-(2-fluorophenoxy)ethyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760973
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660
N-[3-[2-(4-chlorophenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192126
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51916858
2-[methyl-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119172478
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
N-[(2R)-1-[2-(4-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 99865873
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532410

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 55936688) is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PUFJHDIPXSPRRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-23(11-12-28-16-8-6-15(22)7-9-16)19(25)14-29-21(27)17-4-2-10-24(17)20(26)18-5-3-13-30-18/h3,5-9,13,17H,2,4,10-12,14H2,1H3/t17-/m0/s1.
What are the key properties of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 450.94 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55936688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).