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

C16H13Cl2NO3 — CID 20528140

IUPACmethyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c1cc(Cl)c2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-22-16(21)11-5-6-19-13(11)8-12(18)14(19)15(20)9-3-2-4-10(17)7-9/h2-4,7-8,11H,5-6H2,1H3
InChIKeyYNVUFTXKYQXZSD-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.69
Rot. Bonds3

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

methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 20528140) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID20528140
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Namemethyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c1cc(Cl)c2C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-22-16(21)11-5-6-19-13(11)8-12(18)14(19)15(20)9-3-2-4-10(17)7-9/h2-4,7-8,11H,5-6H2,1H3
InChIKeyYNVUFTXKYQXZSD-UHFFFAOYSA-N
XLogP3.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 20528140) is methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c1cc(Cl)c2C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is YNVUFTXKYQXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-22-16(21)11-5-6-19-13(11)8-12(18)14(19)15(20)9-3-2-4-10(17)7-9/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 20528140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).