(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 81115602

IUPAC(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(O)CCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-12(19)2-4-13(5-3-12)11(18)14-7-8(15)6-9(14)10(16)17/h8-9,15,19H,2-7H2,1H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyLUNTVMSCKXWYSJ-BDAKNGLRSA-N
MW272.30 g/mol
LogP-0.53
Rot. Bonds1

About (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 81115602) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID81115602
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(O)CCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-12(19)2-4-13(5-3-12)11(18)14-7-8(15)6-9(14)10(16)17/h8-9,15,19H,2-7H2,1H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyLUNTVMSCKXWYSJ-BDAKNGLRSA-N
XLogP-0.53
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 81115602) is (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid is CC1(O)CCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LUNTVMSCKXWYSJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(19)2-4-13(5-3-12)11(18)14-7-8(15)6-9(14)10(16)17/h8-9,15,19H,2-7H2,1H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).