(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C13H18FN3O3 — CID 135088115

IUPAC(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1O
InChIInChI=1S/C13H18FN3O3/c1-2-3-13(11(19)20)4-5-17(8-10(13)18)12-15-6-9(14)7-16-12/h6-7,10,18H,2-5,8H2,1H3,(H,19,20)/t10-,13+/m1/s1
InChIKeyXDGOXEDKLMLMQU-MFKMUULPSA-N
MW283.30 g/mol
LogP1.06
Rot. Bonds4

About (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135088115) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135088115
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1O
InChIInChI=1S/C13H18FN3O3/c1-2-3-13(11(19)20)4-5-17(8-10(13)18)12-15-6-9(14)7-16-12/h6-7,10,18H,2-5,8H2,1H3,(H,19,20)/t10-,13+/m1/s1
InChIKeyXDGOXEDKLMLMQU-MFKMUULPSA-N
XLogP1.06
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
1-(5-Fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 104605913
1-(5-Fluoro-2-pyrimidinyl)-2-methyl-4-piperidinecarboxylic acid
CID 106742541
3,3-Difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382224
3-Fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382442
Ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382591
Ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 135382786
Ethyl 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 135383169
4-(Fluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 142475940
ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 142475946
4-Fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 142475968
Methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 142475989

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135088115) is (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2ncc(F)cn2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is XDGOXEDKLMLMQU-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-2-3-13(11(19)20)4-5-17(8-10(13)18)12-15-6-9(14)7-16-12/h6-7,10,18H,2-5,8H2,1H3,(H,19,20)/t10-,13+/m1/s1.
What are the key properties of (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-fluoropyrimidin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135088115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).