4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one

C9H17N3O2 — CID 122237455

IUPAC4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1[C@@H]1CNC[C@H]1O
InChIInChI=1S/C9H17N3O2/c1-6-9(14)11-2-3-12(6)7-4-10-5-8(7)13/h6-8,10,13H,2-5H2,1H3,(H,11,14)/t6?,7-,8-/m1/s1
InChIKeyQDXFBIWTTDGXCZ-SPDVFEMOSA-N
MW199.25 g/mol
LogP-1.86
Rot. Bonds1

About 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one

4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one (PubChem CID 122237455) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one
PubChem CID122237455
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1[C@@H]1CNC[C@H]1O
InChIInChI=1S/C9H17N3O2/c1-6-9(14)11-2-3-12(6)7-4-10-5-8(7)13/h6-8,10,13H,2-5H2,1H3,(H,11,14)/t6?,7-,8-/m1/s1
InChIKeyQDXFBIWTTDGXCZ-SPDVFEMOSA-N
XLogP-1.86
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one (CID 122237455) is 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1[C@@H]1CNC[C@H]1O.
What is the InChIKey of 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one?
The InChIKey is QDXFBIWTTDGXCZ-SPDVFEMOSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6-9(14)11-2-3-12(6)7-4-10-5-8(7)13/h6-8,10,13H,2-5H2,1H3,(H,11,14)/t6?,7-,8-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one?
4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one has a molecular weight of 199.25 g/mol, XLogP of -1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 122237455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).