5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C18H17NO4 — CID 13487046

IUPAC5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC=CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-11-23-13-5-3-12(4-6-13)17(20)16-8-7-15-14(18(21)22)9-10-19(15)16/h2-8,14H,1,9-11H2,(H,21,22)
InChIKeySMXPHWBFJGPKEI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.86
Rot. Bonds6

About 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487046) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487046
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC=CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-11-23-13-5-3-12(4-6-13)17(20)16-8-7-15-14(18(21)22)9-10-19(15)16/h2-8,14H,1,9-11H2,(H,21,22)
InChIKeySMXPHWBFJGPKEI-UHFFFAOYSA-N
XLogP2.86
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487046) is 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is C=CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.
What is the InChIKey of 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is SMXPHWBFJGPKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-11-23-13-5-3-12(4-6-13)17(20)16-8-7-15-14(18(21)22)9-10-19(15)16/h2-8,14H,1,9-11H2,(H,21,22).
What are the key properties of 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-prop-2-enoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).