pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C20H21Cl2NO3 — CID 20528165

IUPACpentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCCOC(=O)C1CCn2c1cc(Cl)c2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-2-3-4-11-26-20(25)15-9-10-23-17(15)12-16(22)18(23)19(24)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3
InChIKeyYWRWFYNUPUJCNM-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.25
Rot. Bonds7

About pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 20528165) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namepentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID20528165
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Namepentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCCOC(=O)C1CCn2c1cc(Cl)c2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-2-3-4-11-26-20(25)15-9-10-23-17(15)12-16(22)18(23)19(24)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3
InChIKeyYWRWFYNUPUJCNM-UHFFFAOYSA-N
XLogP5.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;copper
CID 70488217
octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 149251772
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
CID 154124962
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 10453594
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
hexadecyl 2,5-dichlorobenzoate
CID 100931505

Frequently Asked Questions

What is the IUPAC name of pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 20528165) is pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CCCCCOC(=O)C1CCn2c1cc(Cl)c2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is YWRWFYNUPUJCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-2-3-4-11-26-20(25)15-9-10-23-17(15)12-16(22)18(23)19(24)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3.
What are the key properties of pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 394.30 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 20528165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).