1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid

C9H14ClNO2 — CID 102785626

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C/C=C/Cl)C1C(=O)O
InChIInChI=1S/C9H14ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2,4,7-8H,3,5-6H2,1H3,(H,12,13)/b4-2+
InChIKeyNRYWDVVIZNQKAY-DUXPYHPUSA-N
MW203.67 g/mol
LogP1.53
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785626) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785626
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C/C=C/Cl)C1C(=O)O
InChIInChI=1S/C9H14ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2,4,7-8H,3,5-6H2,1H3,(H,12,13)/b4-2+
InChIKeyNRYWDVVIZNQKAY-DUXPYHPUSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-3-chloroprop-2-enyl]-2,3-dimethylpyrrolidine
CID 131241942
1-(cyclohexylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786041
1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid
CID 102785800
1-[2-(dimethylamino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786056
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
3-methyl-1-(2-sulfamoylethyl)pyrrolidine-2-carboxylic acid
CID 102784116
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784243
3-methyl-1-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454831
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
[1-[(E)-3-chloroprop-2-enyl]-4-methylpiperidin-2-yl]methanamine
CID 103441569
[1-(3-chloroprop-2-enyl)-3-methylpiperidin-2-yl]methanamine
CID 77015374
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785626) is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C/C=C/Cl)C1C(=O)O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NRYWDVVIZNQKAY-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2,4,7-8H,3,5-6H2,1H3,(H,12,13)/b4-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 203.67 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).