4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid

C15H27N3O4 — CID 68540290

IUPAC4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
SMILESCC1C(=O)N(CCCN2CC[C@H](C)[C@H](O)C2)CCN1C(=O)O
InChIInChI=1S/C15H27N3O4/c1-11-4-7-16(10-13(11)19)5-3-6-17-8-9-18(15(21)22)12(2)14(17)20/h11-13,19H,3-10H2,1-2H3,(H,21,22)/t11-,12?,13+/m0/s1
InChIKeyXHTHWGTWWLSLHU-IAMFDIQRSA-N
MW313.40 g/mol
LogP0.29
Rot. Bonds4

About 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid

4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid (PubChem CID 68540290) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
PubChem CID68540290
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
SMILESCC1C(=O)N(CCCN2CC[C@H](C)[C@H](O)C2)CCN1C(=O)O
InChIInChI=1S/C15H27N3O4/c1-11-4-7-16(10-13(11)19)5-3-6-17-8-9-18(15(21)22)12(2)14(17)20/h11-13,19H,3-10H2,1-2H3,(H,21,22)/t11-,12?,13+/m0/s1
InChIKeyXHTHWGTWWLSLHU-IAMFDIQRSA-N
XLogP0.29
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid (CID 68540290) is 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid is CC1C(=O)N(CCCN2CC[C@H](C)[C@H](O)C2)CCN1C(=O)O.
What is the InChIKey of 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The InChIKey is XHTHWGTWWLSLHU-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-11-4-7-16(10-13(11)19)5-3-6-17-8-9-18(15(21)22)12(2)14(17)20/h11-13,19H,3-10H2,1-2H3,(H,21,22)/t11-,12?,13+/m0/s1.
What are the key properties of 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 68540290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).