(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid

C10H13N3O2 — CID 94550120

IUPAC(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ncccn1
InChIInChI=1S/C10H13N3O2/c14-10(15)8-3-1-6-13(8)7-9-11-4-2-5-12-9/h2,4-5,8H,1,3,6-7H2,(H,14,15)/t8-/m0/s1
InChIKeyUNLLIRHKFLJENJ-QMMMGPOBSA-N
MW207.23 g/mol
LogP0.53
Rot. Bonds3

About (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid

(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 94550120) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID94550120
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ncccn1
InChIInChI=1S/C10H13N3O2/c14-10(15)8-3-1-6-13(8)7-9-11-4-2-5-12-9/h2,4-5,8H,1,3,6-7H2,(H,14,15)/t8-/m0/s1
InChIKeyUNLLIRHKFLJENJ-QMMMGPOBSA-N
XLogP0.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 94550120) is (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ncccn1.
What is the InChIKey of (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UNLLIRHKFLJENJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O2/c14-10(15)8-3-1-6-13(8)7-9-11-4-2-5-12-9/h2,4-5,8H,1,3,6-7H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 94550120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).