(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid

C12H18N2O4 — CID 106316043

IUPAC(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1=CCCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-8-3-2-4-13(6-8)12(18)14-7-9(15)5-10(14)11(16)17/h3,9-10,15H,2,4-7H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeySFFYXJSDPAKQLA-NXEZZACHSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds1

About (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 106316043) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID106316043
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1=CCCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-8-3-2-4-13(6-8)12(18)14-7-9(15)5-10(14)11(16)17/h3,9-10,15H,2,4-7H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeySFFYXJSDPAKQLA-NXEZZACHSA-N
XLogP0.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidine-2-carboxylic acid
CID 106315704
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 79005333
(2R,4R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999428
4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187508
(2S,4R)-4-hydroxy-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63844220
4-hydroxy-1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55032221
(2S,4R)-1-(4-ethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843711
(2S,4R)-4-hydroxy-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 103500463
(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 81115602

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 106316043) is (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid is CC1=CCCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SFFYXJSDPAKQLA-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-3-2-4-13(6-8)12(18)14-7-9(15)5-10(14)11(16)17/h3,9-10,15H,2,4-7H2,1H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106316043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).