ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate

C18H20N2O3S — CID 92500022

IUPACethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(21)13-7-9-14(10-8-13)19-18(22)20-11-3-5-15(20)16-6-4-12-24-16/h4,6-10,12,15H,2-3,5,11H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyBHYLOFOWORTDQK-OAHLLOKOSA-N
MW344.44 g/mol
LogP4.29
Rot. Bonds4

About ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate

ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 92500022) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
PubChem CID92500022
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(21)13-7-9-14(10-8-13)19-18(22)20-11-3-5-15(20)16-6-4-12-24-16/h4,6-10,12,15H,2-3,5,11H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyBHYLOFOWORTDQK-OAHLLOKOSA-N
XLogP4.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31900636
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012959
(2R)-N-(6-methoxy-3-pyridinyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94028395
ethyl 4-[[(2S)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 95079952
(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 52766431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate (CID 92500022) is ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is BHYLOFOWORTDQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-17(21)13-7-9-14(10-8-13)19-18(22)20-11-3-5-15(20)16-6-4-12-24-16/h4,6-10,12,15H,2-3,5,11H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 344.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 92500022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).