3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C9H11ClN4O3 — CID 136689862

IUPAC3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H11ClN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15)
InChIKeyMNLKJEORDAZBNI-UHFFFAOYSA-N
MW258.66 g/mol
LogP-0.58
Rot. Bonds2

About 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136689862) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136689862
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H11ClN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15)
InChIKeyMNLKJEORDAZBNI-UHFFFAOYSA-N
XLogP-0.58
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136689862) is 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is MNLKJEORDAZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15).
What are the key properties of 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 258.66 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136689862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).