propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C20H23NO4 — CID 13486983

IUPACpropan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)OC(C)C)c1
InChIInChI=1S/C20H23NO4/c1-4-24-15-7-5-6-14(12-15)19(22)18-9-8-17-16(10-11-21(17)18)20(23)25-13(2)3/h5-9,12-13,16H,4,10-11H2,1-3H3
InChIKeyFWQGFEXBEXSCHX-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.56
Rot. Bonds6

About propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 13486983) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID13486983
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namepropan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)OC(C)C)c1
InChIInChI=1S/C20H23NO4/c1-4-24-15-7-5-6-14(12-15)19(22)18-9-8-17-16(10-11-21(17)18)20(23)25-13(2)3/h5-9,12-13,16H,4,10-11H2,1-3H3
InChIKeyFWQGFEXBEXSCHX-UHFFFAOYSA-N
XLogP3.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 13486983) is propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is FWQGFEXBEXSCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-24-15-7-5-6-14(12-15)19(22)18-9-8-17-16(10-11-21(17)18)20(23)25-13(2)3/h5-9,12-13,16H,4,10-11H2,1-3H3.
What are the key properties of propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 13486983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).