1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid

C16H20ClNO3 — CID 106977097

IUPAC1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-5-16(15(20)21)6-4-7-18(16)14(19)12-8-11(2)9-13(17)10-12/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyIEICQQXDVMCYQJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.51
Rot. Bonds4

About 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977097) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977097
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-5-16(15(20)21)6-4-7-18(16)14(19)12-8-11(2)9-13(17)10-12/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyIEICQQXDVMCYQJ-UHFFFAOYSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-(3-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977027
1-(3-amino-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975988
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(3-chloro-5-methylbenzoyl)-9-propyl-1,9-diazaspiro[4.5]decan-10-one
CID 162629419
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977125
1-(5-methylpyrazine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977113
1-(3,6-dimethylpyridazine-4-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976953
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977097) is 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is IEICQQXDVMCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-5-16(15(20)21)6-4-7-18(16)14(19)12-8-11(2)9-13(17)10-12/h8-10H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).