methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C16H15NO4 — CID 118604668

IUPACmethyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(O)cc3)ccc21
InChIInChI=1S/C16H15NO4/c1-21-16(20)12-8-9-17-13(12)6-7-14(17)15(19)10-2-4-11(18)5-3-10/h2-7,12,18H,8-9H2,1H3
InChIKeyLVOSPLQRDWPDDB-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.09
Rot. Bonds3

About methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 118604668) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID118604668
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(O)cc3)ccc21
InChIInChI=1S/C16H15NO4/c1-21-16(20)12-8-9-17-13(12)6-7-14(17)15(19)10-2-4-11(18)5-3-10/h2-7,12,18H,8-9H2,1H3
InChIKeyLVOSPLQRDWPDDB-UHFFFAOYSA-N
XLogP2.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 118604668) is methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c(C(=O)c3ccc(O)cc3)ccc21.
What is the InChIKey of methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is LVOSPLQRDWPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-16(20)12-8-9-17-13(12)6-7-14(17)15(19)10-2-4-11(18)5-3-10/h2-7,12,18H,8-9H2,1H3.
What are the key properties of methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 118604668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).