4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid

C12H21NO4 — CID 129497980

IUPAC4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
SMILESCCC[C@@H]1CN(C(=O)CCC(=O)O)CC[C@@H]1O
InChIInChI=1S/C12H21NO4/c1-2-3-9-8-13(7-6-10(9)14)11(15)4-5-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyHKYPGRLMJDIQPM-ZJUUUORDSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds5

About 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid

4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid (PubChem CID 129497980) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
PubChem CID129497980
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
SMILESCCC[C@@H]1CN(C(=O)CCC(=O)O)CC[C@@H]1O
InChIInChI=1S/C12H21NO4/c1-2-3-9-8-13(7-6-10(9)14)11(15)4-5-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyHKYPGRLMJDIQPM-ZJUUUORDSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(3S,4R)-4-hydroxy-3-propylpiperidin-1-yl]ethanone
CID 129496536
1-(3-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
CID 114509873
4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid
CID 155990651
(2R)-2-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]propanoic acid
CID 129499913
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
3-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]propanoic acid
CID 129497995
2-ethoxy-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509876
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid (CID 129497980) is 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid is CCC[C@@H]1CN(C(=O)CCC(=O)O)CC[C@@H]1O.
What is the InChIKey of 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is HKYPGRLMJDIQPM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-9-8-13(7-6-10(9)14)11(15)4-5-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid?
4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129497980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).