6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C21H24N2O6 — CID 10453594

IUPAC6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c24-20(16-8-4-3-5-9-16)19-11-10-18-17(12-13-22(18)19)21(25)28-14-6-1-2-7-15-29-23(26)27/h3-5,8-11,17H,1-2,6-7,12-15H2
InChIKeyKRFWHCBIUKYSDG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.52
Rot. Bonds11

About 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 10453594) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID10453594
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c24-20(16-8-4-3-5-9-16)19-11-10-18-17(12-13-22(18)19)21(25)28-14-6-1-2-7-15-29-23(26)27/h3-5,8-11,17H,1-2,6-7,12-15H2
InChIKeyKRFWHCBIUKYSDG-UHFFFAOYSA-N
XLogP3.52
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
[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-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 89017477
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-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
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

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 10453594) is 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is O=C(c1ccccc1)c1ccc2n1CCC2C(=O)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is KRFWHCBIUKYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-20(16-8-4-3-5-9-16)19-11-10-18-17(12-13-22(18)19)21(25)28-14-6-1-2-7-15-29-23(26)27/h3-5,8-11,17H,1-2,6-7,12-15H2.
What are the key properties of 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 10453594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).