(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H23N3O4 — CID 64714121

IUPAC(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CCC(CNC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-15-4-2-9(3-5-15)7-14-13(20)16-8-10(17)6-11(16)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyDSKYFKLBTIEAFT-QWRGUYRKSA-N
MW285.34 g/mol
LogP-0.44
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714121) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64714121
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CCC(CNC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-15-4-2-9(3-5-15)7-14-13(20)16-8-10(17)6-11(16)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyDSKYFKLBTIEAFT-QWRGUYRKSA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(cyclopentylmethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713739
(2S,4R)-1-[(4-ethylcyclohexyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843058
4-methoxy-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61206593
(2S)-4-hydroxy-1-[(4-methylmorpholin-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79072248
(2R,4R)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860996
4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103995936
(2S,4S)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104861012
(2R,4R)-4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350873
4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350874
2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106744198
2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383205
4-hydroxy-1-[(1-methylpiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61222918

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 64714121) is (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is CN1CCC(CNC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DSKYFKLBTIEAFT-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-15-4-2-9(3-5-15)7-14-13(20)16-8-10(17)6-11(16)12(18)19/h9-11,17H,2-8H2,1H3,(H,14,20)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).