propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate

C18H19NO3S — CID 70629175

IUPACpropan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate
SMILESCCc1cc2n(c1C(=O)c1cccs1)CC=C2C(=O)OC(C)C
InChIInChI=1S/C18H19NO3S/c1-4-12-10-14-13(18(21)22-11(2)3)7-8-19(14)16(12)17(20)15-6-5-9-23-15/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRHERGFMSCIGVEV-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.69
Rot. Bonds5

About propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate

propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate (PubChem CID 70629175) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate
PubChem CID70629175
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namepropan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate
SMILESCCc1cc2n(c1C(=O)c1cccs1)CC=C2C(=O)OC(C)C
InChIInChI=1S/C18H19NO3S/c1-4-12-10-14-13(18(21)22-11(2)3)7-8-19(14)16(12)17(20)15-6-5-9-23-15/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRHERGFMSCIGVEV-UHFFFAOYSA-N
XLogP3.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R)-1-pyrazol-1-ylpropan-2-yl] thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate?
The IUPAC name of propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate (CID 70629175) is propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate.
What is the SMILES notation for propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate?
The canonical SMILES for propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate is CCc1cc2n(c1C(=O)c1cccs1)CC=C2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate?
The InChIKey is RHERGFMSCIGVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-12-10-14-13(18(21)22-11(2)3)7-8-19(14)16(12)17(20)15-6-5-9-23-15/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate?
propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-ethyl-5-(thiophene-2-carbonyl)-3H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70629175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).