4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C20H24N2O5 — CID 89017477

IUPAC4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCON(O)O
InChIInChI=1S/C20H24N2O5/c1-15(16-7-3-2-4-8-16)18-9-10-19-17(11-12-21(18)19)20(23)26-13-5-6-14-27-22(24)25/h2-4,7-10,17,24-25H,1,5-6,11-14H2
InChIKeyRLYBILJIUWXIPD-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.37
Rot. Bonds9

About 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 89017477) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID89017477
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCON(O)O
InChIInChI=1S/C20H24N2O5/c1-15(16-7-3-2-4-8-16)18-9-10-19-17(11-12-21(18)19)20(23)26-13-5-6-14-27-22(24)25/h2-4,7-10,17,24-25H,1,5-6,11-14H2
InChIKeyRLYBILJIUWXIPD-UHFFFAOYSA-N
XLogP3.37
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 10453594
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
[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
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70506798
octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 149251772
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 89017477) is 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCON(O)O.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is RLYBILJIUWXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-15(16-7-3-2-4-8-16)18-9-10-19-17(11-12-21(18)19)20(23)26-13-5-6-14-27-22(24)25/h2-4,7-10,17,24-25H,1,5-6,11-14H2.
What are the key properties of 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 89017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).