(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

C17H19FN4O2 — CID 95550282

IUPAC(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1ccnc(N2CCC[C@](Cc3ccccc3F)(C(=O)O)C2)n1
InChIInChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)10-17(15(23)24)7-3-9-22(11-17)16-20-8-6-14(19)21-16/h1-2,4-6,8H,3,7,9-11H2,(H,23,24)(H2,19,20,21)/t17-/m1/s1
InChIKeySUASUPXFJKCQTP-QGZVFWFLSA-N
MW330.36 g/mol
LogP2.11
Rot. Bonds4

About (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 95550282) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID95550282
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1ccnc(N2CCC[C@](Cc3ccccc3F)(C(=O)O)C2)n1
InChIInChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)10-17(15(23)24)7-3-9-22(11-17)16-20-8-6-14(19)21-16/h1-2,4-6,8H,3,7,9-11H2,(H,23,24)(H2,19,20,21)/t17-/m1/s1
InChIKeySUASUPXFJKCQTP-QGZVFWFLSA-N
XLogP2.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 95550282) is (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is Nc1ccnc(N2CCC[C@](Cc3ccccc3F)(C(=O)O)C2)n1.
What is the InChIKey of (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SUASUPXFJKCQTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)10-17(15(23)24)7-3-9-22(11-17)16-20-8-6-14(19)21-16/h1-2,4-6,8H,3,7,9-11H2,(H,23,24)(H2,19,20,21)/t17-/m1/s1.
What are the key properties of (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 95550282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).