1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid

C12H20N2O2 — CID 145198424

IUPAC1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(C)\N=C\CCN1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-3-10(2)13-6-4-7-14-8-5-11(9-14)12(15)16/h3,6,11H,4-5,7-9H2,1-2H3,(H,15,16)/b10-3-,13-6+
InChIKeyPYLDCAHLDYKBIJ-HZCZLDDPSA-N
MW224.30 g/mol
LogP1.78
Rot. Bonds5

About 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid

1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid (PubChem CID 145198424) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid
PubChem CID145198424
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(C)\N=C\CCN1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-3-10(2)13-6-4-7-14-8-5-11(9-14)12(15)16/h3,6,11H,4-5,7-9H2,1-2H3,(H,15,16)/b10-3-,13-6+
InChIKeyPYLDCAHLDYKBIJ-HZCZLDDPSA-N
XLogP1.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetamidoethyl)pyrrolidine-3-carboxylic acid
CID 22322840
(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
CID 121473496
1-(2-oxopropyl)pyrrolidine-3-carboxylic acid
CID 121200178
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
(3R)-1-(3,3-dimethyl-2-oxobutyl)pyrrolidine-3-carboxylic acid
CID 129493333
1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566121
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 55151751
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 65255418
1-[3-[(Z)-but-2-en-2-yl]iminoprop-1-en-2-yl]piperidine-4-carboxylic acid
CID 145198310
1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030679
1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid
CID 63031858
1-(3-pyrrol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 67087121

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid (CID 145198424) is 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid is C/C=C(C)\N=C\CCN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PYLDCAHLDYKBIJ-HZCZLDDPSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-10(2)13-6-4-7-14-8-5-11(9-14)12(15)16/h3,6,11H,4-5,7-9H2,1-2H3,(H,15,16)/b10-3-,13-6+.
What are the key properties of 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid?
1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-but-2-en-2-yl]iminopropyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145198424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).