(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione

C7H12N2O3 — CID 129321124

IUPAC(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C7H12N2O3/c1-3-6(11)9-5(4(2)10)7(12)8-3/h3-5,10H,1-2H3,(H,8,12)(H,9,11)/t3-,4-,5+/m0/s1
InChIKeyRPQRZNMWYOGSBZ-VAYJURFESA-N
MW172.18 g/mol
LogP-1.63
Rot. Bonds1

About (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione

(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione (PubChem CID 129321124) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
PubChem CID129321124
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C7H12N2O3/c1-3-6(11)9-5(4(2)10)7(12)8-3/h3-5,10H,1-2H3,(H,8,12)(H,9,11)/t3-,4-,5+/m0/s1
InChIKeyRPQRZNMWYOGSBZ-VAYJURFESA-N
XLogP-1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione (CID 129321124) is (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione is C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC1=O.
What is the InChIKey of (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione?
The InChIKey is RPQRZNMWYOGSBZ-VAYJURFESA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-6(11)9-5(4(2)10)7(12)8-3/h3-5,10H,1-2H3,(H,8,12)(H,9,11)/t3-,4-,5+/m0/s1.
What are the key properties of (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione?
(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione has a molecular weight of 172.18 g/mol, XLogP of -1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 129321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).