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

C16H23NO3S — CID 86989695

IUPAChexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H23NO3S/c1-2-3-4-5-11-20-16(19)13-8-6-10-17(13)15(18)14-9-7-12-21-14/h7,9,12-13H,2-6,8,10-11H2,1H3
InChIKeyIDMSVDZKNLBESY-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.48
Rot. Bonds7

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

hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 86989695) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID86989695
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namehexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H23NO3S/c1-2-3-4-5-11-20-16(19)13-8-6-10-17(13)15(18)14-9-7-12-21-14/h7,9,12-13H,2-6,8,10-11H2,1H3
InChIKeyIDMSVDZKNLBESY-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.48
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 hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 86989695) is hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IDMSVDZKNLBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-3-4-5-11-20-16(19)13-8-6-10-17(13)15(18)14-9-7-12-21-14/h7,9,12-13H,2-6,8,10-11H2,1H3.
What are the key properties of hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).