1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid

C9H15N3O3 — CID 165140794

IUPAC1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid
SMILESN/C=C(\N)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H15N3O3/c10-5-6(11)4-8(13)12-3-1-2-7(12)9(14)15/h5,7H,1-4,10-11H2,(H,14,15)/b6-5-
InChIKeyJNKHVTNNTPCPDR-WAYWQWQTSA-N
MW213.24 g/mol
LogP-0.79
Rot. Bonds3

About 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid

1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165140794) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID165140794
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid
SMILESN/C=C(\N)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H15N3O3/c10-5-6(11)4-8(13)12-3-1-2-7(12)9(14)15/h5,7H,1-4,10-11H2,(H,14,15)/b6-5-
InChIKeyJNKHVTNNTPCPDR-WAYWQWQTSA-N
XLogP-0.79
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid (CID 165140794) is 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid is N/C=C(\N)CC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JNKHVTNNTPCPDR-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H15N3O3/c10-5-6(11)4-8(13)12-3-1-2-7(12)9(14)15/h5,7H,1-4,10-11H2,(H,14,15)/b6-5-.
What are the key properties of 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid?
1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3,4-diaminobut-3-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165140794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).