formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid

C16H25N3O5 — CID 171316568

IUPACformic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnc(C)nc2)CC[C@@H]1O.O=CO
InChIInChI=1S/C15H23N3O3.CH2O2/c1-3-5-15(14(20)21)10-18(6-4-13(15)19)9-12-7-16-11(2)17-8-12;2-1-3/h7-8,13,19H,3-6,9-10H2,1-2H3,(H,20,21);1H,(H,2,3)/t13-,15+;/m0./s1
InChIKeyAFGMXOMXNYZHSS-NQQJLSKUSA-N
MW339.39 g/mol
LogP0.92
Rot. Bonds5

About formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid

formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 171316568) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Nameformic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID171316568
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nameformic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnc(C)nc2)CC[C@@H]1O.O=CO
InChIInChI=1S/C15H23N3O3.CH2O2/c1-3-5-15(14(20)21)10-18(6-4-13(15)19)9-12-7-16-11(2)17-8-12;2-1-3/h7-8,13,19H,3-6,9-10H2,1-2H3,(H,20,21);1H,(H,2,3)/t13-,15+;/m0./s1
InChIKeyAFGMXOMXNYZHSS-NQQJLSKUSA-N
XLogP0.92
TPSA123.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131
(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318602
(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid
CID 171316995
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163308872
(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163313997
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 163312393
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 163315933
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320

Frequently Asked Questions

What is the IUPAC name of formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 171316568) is formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2cnc(C)nc2)CC[C@@H]1O.O=CO.
What is the InChIKey of formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is AFGMXOMXNYZHSS-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H23N3O3.CH2O2/c1-3-5-15(14(20)21)10-18(6-4-13(15)19)9-12-7-16-11(2)17-8-12;2-1-3/h7-8,13,19H,3-6,9-10H2,1-2H3,(H,20,21);1H,(H,2,3)/t13-,15+;/m0./s1.
What are the key properties of formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid?
formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 171316568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).