1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid

C12H20ClNO2 — CID 106439339

IUPAC1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CC(C)=CCl
InChIInChI=1S/C12H20ClNO2/c1-3-5-12(11(15)16)6-4-7-14(12)9-10(2)8-13/h8H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyZORUQTIOHWBLRP-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.85
Rot. Bonds5

About 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106439339) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106439339
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CC(C)=CCl
InChIInChI=1S/C12H20ClNO2/c1-3-5-12(11(15)16)6-4-7-14(12)9-10(2)8-13/h8H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyZORUQTIOHWBLRP-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichloroprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978685
1-(2-amino-2-oxoethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978992
1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978657
1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979055
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978783
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979113
1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979017
1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978777
1-[3-(cyclopropylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978859
1-[3-(methylcarbamoylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978985

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106439339) is 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1CC(C)=CCl.
What is the InChIKey of 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is ZORUQTIOHWBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-3-5-12(11(15)16)6-4-7-14(12)9-10(2)8-13/h8H,3-7,9H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 245.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106439339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).