3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid

C19H29N3O4 — CID 72903791

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1
InChIKeySOMALXBJCOCJAZ-CJNGLKHVSA-N
MW363.46 g/mol
LogP1.76
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 72903791) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID72903791
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1
InChIKeySOMALXBJCOCJAZ-CJNGLKHVSA-N
XLogP1.76
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid (CID 72903791) is 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid is CC(C)c1ccc(C(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c(=O)[nH]1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is SOMALXBJCOCJAZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72903791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).