3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid

C16H21ClN2O4 — CID 23136967

IUPAC3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCN(Cc1ccc(Cl)cc1)C1CCN(C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-23-15(20)7-9-18(10-12-2-4-13(17)5-3-12)14-6-8-19(11-14)16(21)22/h2-5,14H,6-11H2,1H3,(H,21,22)
InChIKeyCRJXGSORHRSNGW-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.46
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid

3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 23136967) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID23136967
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCN(Cc1ccc(Cl)cc1)C1CCN(C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-23-15(20)7-9-18(10-12-2-4-13(17)5-3-12)14-6-8-19(11-14)16(21)22/h2-5,14H,6-11H2,1H3,(H,21,22)
InChIKeyCRJXGSORHRSNGW-UHFFFAOYSA-N
XLogP2.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid (CID 23136967) is 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid is COC(=O)CCN(Cc1ccc(Cl)cc1)C1CCN(C(=O)O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is CRJXGSORHRSNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-23-15(20)7-9-18(10-12-2-4-13(17)5-3-12)14-6-8-19(11-14)16(21)22/h2-5,14H,6-11H2,1H3,(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid?
3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(3-methoxy-3-oxopropyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 23136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).