[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H21N3O5S — CID 4877108

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H21N3O5S/c1-10(2)17-16(23)18-13(20)9-24-15(22)11-5-3-7-19(11)14(21)12-6-4-8-25-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H2,17,18,20,23)
InChIKeyOVUNPFIRWRMGIR-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.13
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 4877108) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID4877108
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H21N3O5S/c1-10(2)17-16(23)18-13(20)9-24-15(22)11-5-3-7-19(11)14(21)12-6-4-8-25-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H2,17,18,20,23)
InChIKeyOVUNPFIRWRMGIR-UHFFFAOYSA-N
XLogP1.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 4877108) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is OVUNPFIRWRMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(2)17-16(23)18-13(20)9-24-15(22)11-5-3-7-19(11)14(21)12-6-4-8-25-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H2,17,18,20,23).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 4877108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).