(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione

C11H16N4O2 — CID 14132661

IUPAC(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1
InChIKeyCNEIXWVYFRHWEJ-IUCAKERBSA-N
MW236.27 g/mol
LogP-0.41
Rot. Bonds3

About (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione

(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 14132661) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID14132661
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1
InChIKeyCNEIXWVYFRHWEJ-IUCAKERBSA-N
XLogP-0.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione (CID 14132661) is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione is CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CNEIXWVYFRHWEJ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 14132661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).