(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid

C16H22FN5O3 — CID 118136328

IUPAC(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid
SMILESCC1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@@H]2C(=O)O)C1=O
InChIInChI=1S/C16H22FN5O3/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16(24)25)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H,24,25)(H2,18,19,20)/t9?,10-,11-/m0/s1
InChIKeyQAEFVEUANWLRAC-DVRYWGNFSA-N
MW351.38 g/mol
LogP0.74
Rot. Bonds3

About (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid (PubChem CID 118136328) has the molecular formula C16H22FN5O3 and a molecular weight of 351.38 g/mol. Its IUPAC name is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid
PubChem CID118136328
Molecular FormulaC16H22FN5O3
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid
SMILESCC1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@@H]2C(=O)O)C1=O
InChIInChI=1S/C16H22FN5O3/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16(24)25)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H,24,25)(H2,18,19,20)/t9?,10-,11-/m0/s1
InChIKeyQAEFVEUANWLRAC-DVRYWGNFSA-N
XLogP0.74
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 118115954
3-Amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 118133835
(3R,4R)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 118133836
1-(6-Amino-5-fluoropyrimidin-4-yl)-3-(3-amino-2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 123719506
(3R,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 134420608
1-[1-(6-Amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 134504097
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 134504135
1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-methylpiperidin-3-yl]piperidin-2-one
CID 134504136
(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-methylpiperidin-2-one
CID 138511077
1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
CID 138511087
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-methylpiperidin-2-one
CID 138511350
(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(methylamino)piperidine-4-carboxylic acid
CID 145680572

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid (CID 118136328) is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid is CC1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@@H]2C(=O)O)C1=O.
What is the InChIKey of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid?
The InChIKey is QAEFVEUANWLRAC-DVRYWGNFSA-N. The full InChI is InChI=1S/C16H22FN5O3/c1-9-3-2-5-22(15(9)23)11-7-21(6-4-10(11)16(24)25)14-12(17)13(18)19-8-20-14/h8-11H,2-7H2,1H3,(H,24,25)(H2,18,19,20)/t9?,10-,11-/m0/s1.
What are the key properties of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid?
(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-(3-methyl-2-oxopiperidin-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 118136328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).