tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C23H28N2O5S — CID 171651463

IUPACtert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H28N2O5S/c1-5-29-21(27)17-13-18(15-9-7-6-8-10-15)31-20(17)24-19(26)16-11-12-25(14-16)22(28)30-23(2,3)4/h6-10,13,16H,5,11-12,14H2,1-4H3,(H,24,26)
InChIKeyVPRPXFVRHPGNCZ-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 171651463) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID171651463
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nametert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H28N2O5S/c1-5-29-21(27)17-13-18(15-9-7-6-8-10-15)31-20(17)24-19(26)16-11-12-25(14-16)22(28)30-23(2,3)4/h6-10,13,16H,5,11-12,14H2,1-4H3,(H,24,26)
InChIKeyVPRPXFVRHPGNCZ-UHFFFAOYSA-N
XLogP4.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-phenyl-2-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 78884328
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3279090
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100702878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 171651463) is tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VPRPXFVRHPGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-29-21(27)17-13-18(15-9-7-6-8-10-15)31-20(17)24-19(26)16-11-12-25(14-16)22(28)30-23(2,3)4/h6-10,13,16H,5,11-12,14H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171651463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).