(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C22H33N3O4 — CID 133120103

IUPAC(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)N2CCC(CO)CC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C22H33N3O4/c1-15(2)11-22(21(28)29)12-18(19(24(22)3)17-5-4-8-23-13-17)20(27)25-9-6-16(14-26)7-10-25/h4-5,8,13,15-16,18-19,26H,6-7,9-12,14H2,1-3H3,(H,28,29)/t18-,19-,22-/m1/s1
InChIKeySASFEOLZPQLKBU-WOIUINJBSA-N
MW403.52 g/mol
LogP2.17
Rot. Bonds6

About (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 133120103) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID133120103
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)N2CCC(CO)CC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C22H33N3O4/c1-15(2)11-22(21(28)29)12-18(19(24(22)3)17-5-4-8-23-13-17)20(27)25-9-6-16(14-26)7-10-25/h4-5,8,13,15-16,18-19,26H,6-7,9-12,14H2,1-3H3,(H,28,29)/t18-,19-,22-/m1/s1
InChIKeySASFEOLZPQLKBU-WOIUINJBSA-N
XLogP2.17
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133114121
(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 56744434
(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133132422
(5R,6S)-4-cyclopropyl-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-5-pyridin-3-ylmorpholin-3-one
CID 134695661
[(2S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanol
CID 13292843
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
3-[5-(fluoromethyl)-1-methylpyrrolidin-2-yl]pyridine;oxalic acid
CID 19105223
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[(1S,2S)-2-pyridin-3-ylcyclopropyl]methanone
CID 97012499
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
(2R,3S)-6-oxo-2-pyridin-3-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 95291784

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 133120103) is (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)N2CCC(CO)CC2)[C@@H](c2cccnc2)N1C.
What is the InChIKey of (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is SASFEOLZPQLKBU-WOIUINJBSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(2)11-22(21(28)29)12-18(19(24(22)3)17-5-4-8-23-13-17)20(27)25-9-6-16(14-26)7-10-25/h4-5,8,13,15-16,18-19,26H,6-7,9-12,14H2,1-3H3,(H,28,29)/t18-,19-,22-/m1/s1.
What are the key properties of (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133120103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).