2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C18H19NO4 — CID 129318720

IUPAC2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCC(O)COC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H19NO4/c1-12(20)11-23-18(22)14-9-10-19-15(14)7-8-16(19)17(21)13-5-3-2-4-6-13/h2-8,12,14,20H,9-11H2,1H3
InChIKeyUKBCDEPUENGWFI-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.13
Rot. Bonds5

About 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 129318720) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID129318720
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCC(O)COC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H19NO4/c1-12(20)11-23-18(22)14-9-10-19-15(14)7-8-16(19)17(21)13-5-3-2-4-6-13/h2-8,12,14,20H,9-11H2,1H3
InChIKeyUKBCDEPUENGWFI-UHFFFAOYSA-N
XLogP2.13
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 10453594
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70506798
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
CID 25148351
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 129318720) is 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CC(O)COC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21.
What is the InChIKey of 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is UKBCDEPUENGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(20)11-23-18(22)14-9-10-19-15(14)7-8-16(19)17(21)13-5-3-2-4-6-13/h2-8,12,14,20H,9-11H2,1H3.
What are the key properties of 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 129318720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).