1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one

C12H22N2O2 — CID 164632944

IUPAC1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one
SMILESCCCCN1CCN([C@H]2CCOC2)CC1=O
InChIInChI=1S/C12H22N2O2/c1-2-3-5-13-6-7-14(9-12(13)15)11-4-8-16-10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyWPWWPPLGTOHDGU-NSHDSACASA-N
MW226.32 g/mol
LogP0.72
Rot. Bonds4

About 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one

1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one (PubChem CID 164632944) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one
PubChem CID164632944
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one
SMILESCCCCN1CCN([C@H]2CCOC2)CC1=O
InChIInChI=1S/C12H22N2O2/c1-2-3-5-13-6-7-14(9-12(13)15)11-4-8-16-10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyWPWWPPLGTOHDGU-NSHDSACASA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one?
The IUPAC name of 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one (CID 164632944) is 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one.
What is the SMILES notation for 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one?
The canonical SMILES for 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one is CCCCN1CCN([C@H]2CCOC2)CC1=O.
What is the InChIKey of 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one?
The InChIKey is WPWWPPLGTOHDGU-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-5-13-6-7-14(9-12(13)15)11-4-8-16-10-11/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one?
1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3S)-oxolan-3-yl]piperazin-2-one is sourced from PubChem (CID 164632944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).