(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one

C15H28N2O2 — CID 100703913

IUPAC(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1CCCCC1CCOCC1
InChIInChI=1S/C15H28N2O2/c1-13-15(18)16(2)9-10-17(13)8-4-3-5-14-6-11-19-12-7-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyUEFRLNSBKFGCFW-ZDUSSCGKSA-N
MW268.40 g/mol
LogP1.75
Rot. Bonds5

About (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one

(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one (PubChem CID 100703913) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one
PubChem CID100703913
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(C)CCN1CCCCC1CCOCC1
InChIInChI=1S/C15H28N2O2/c1-13-15(18)16(2)9-10-17(13)8-4-3-5-14-6-11-19-12-7-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyUEFRLNSBKFGCFW-ZDUSSCGKSA-N
XLogP1.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one?
The IUPAC name of (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one (CID 100703913) is (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one.
What is the SMILES notation for (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one?
The canonical SMILES for (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one is C[C@H]1C(=O)N(C)CCN1CCCCC1CCOCC1.
What is the InChIKey of (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one?
The InChIKey is UEFRLNSBKFGCFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-13-15(18)16(2)9-10-17(13)8-4-3-5-14-6-11-19-12-7-14/h13-14H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one?
(3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one has a molecular weight of 268.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-4-[4-(oxan-4-yl)butyl]piperazin-2-one is sourced from PubChem (CID 100703913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).