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

C19H19NO6 — CID 166913095

IUPAC1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)OC(C)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H19NO6/c1-12(26-19(23)24-2)25-18(22)14-10-11-20-15(14)8-9-16(20)17(21)13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3
InChIKeyAMMZIUUOTSAXSM-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.88
Rot. Bonds5

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

1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 166913095) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID166913095
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)OC(C)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H19NO6/c1-12(26-19(23)24-2)25-18(22)14-10-11-20-15(14)8-9-16(20)17(21)13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3
InChIKeyAMMZIUUOTSAXSM-UHFFFAOYSA-N
XLogP2.88
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13486977
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
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
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333096
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406
[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

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 166913095) is 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)OC(C)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21.
What is the InChIKey of 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is AMMZIUUOTSAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(26-19(23)24-2)25-18(22)14-10-11-20-15(14)8-9-16(20)17(21)13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 166913095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).