butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C14H19NO3S — CID 91704907

IUPACbutyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C14H19NO3S/c1-2-3-9-18-14(17)11-6-4-8-15(11)13(16)12-7-5-10-19-12/h5,7,10-11H,2-4,6,8-9H2,1H3
InChIKeyUEEQAVNRYZDWPC-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.70
Rot. Bonds5

About butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 91704907) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID91704907
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namebutyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C14H19NO3S/c1-2-3-9-18-14(17)11-6-4-8-15(11)13(16)12-7-5-10-19-12/h5,7,10-11H,2-4,6,8-9H2,1H3
InChIKeyUEEQAVNRYZDWPC-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 91704907) is butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UEEQAVNRYZDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-9-18-14(17)11-6-4-8-15(11)13(16)12-7-5-10-19-12/h5,7,10-11H,2-4,6,8-9H2,1H3.
What are the key properties of butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91704907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).