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

C13H17NO3S — CID 86976880

IUPACpropyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-2-8-17-13(16)10-5-3-7-14(10)12(15)11-6-4-9-18-11/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyJWKMRNHBWLNPNC-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds4

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

propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 86976880) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID86976880
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namepropyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-2-8-17-13(16)10-5-3-7-14(10)12(15)11-6-4-9-18-11/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyJWKMRNHBWLNPNC-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 86976880) is propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCCOC(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is JWKMRNHBWLNPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-8-17-13(16)10-5-3-7-14(10)12(15)11-6-4-9-18-11/h4,6,9-10H,2-3,5,7-8H2,1H3.
What are the key properties of propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86976880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).