(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C21H31N3O4 — CID 133114121

IUPAC(2R,4R,5S)-4-(4-hydroxypiperidine-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(O)CC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C21H31N3O4/c1-14(2)11-21(20(27)28)12-17(19(26)24-9-6-16(25)7-10-24)18(23(21)3)15-5-4-8-22-13-15/h4-5,8,13-14,16-18,25H,6-7,9-12H2,1-3H3,(H,27,28)/t17-,18-,21-/m1/s1
InChIKeyRUQDCXMZHWJSHC-DBXWQHBBSA-N
MW389.50 g/mol
LogP1.93
Rot. Bonds5

About (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 133114121) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID133114121
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2R,4R,5S)-4-(4-hydroxypiperidine-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(O)CC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C21H31N3O4/c1-14(2)11-21(20(27)28)12-17(19(26)24-9-6-16(25)7-10-24)18(23(21)3)15-5-4-8-22-13-15/h4-5,8,13-14,16-18,25H,6-7,9-12H2,1-3H3,(H,27,28)/t17-,18-,21-/m1/s1
InChIKeyRUQDCXMZHWJSHC-DBXWQHBBSA-N
XLogP1.93
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133120103
(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
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56759819
(2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56751331
(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
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 16744276
(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 98005945
3-hydroxy-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 22126635

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 133114121) is (2R,4R,5S)-4-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-(4-hydroxypiperidine-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(O)CC2)[C@@H](c2cccnc2)N1C.
What is the InChIKey of (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is RUQDCXMZHWJSHC-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)11-21(20(27)28)12-17(19(26)24-9-6-16(25)7-10-24)18(23(21)3)15-5-4-8-22-13-15/h4-5,8,13-14,16-18,25H,6-7,9-12H2,1-3H3,(H,27,28)/t17-,18-,21-/m1/s1.
What are the key properties of (2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 1.93, 5 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-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133114121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).