(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione

C18H23ClN2O4 — CID 164697575

IUPAC(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cc3c(cc2Cl)OCO3)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-4-20-9-17(22)21(14(18(20)23)5-11(2)3)8-12-6-15-16(7-13(12)19)25-10-24-15/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyVNFDCLWGPZQCCC-AWEZNQCLSA-N
MW366.85 g/mol
LogP2.67
Rot. Bonds5

About (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione

(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 164697575) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID164697575
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cc3c(cc2Cl)OCO3)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-4-20-9-17(22)21(14(18(20)23)5-11(2)3)8-12-6-15-16(7-13(12)19)25-10-24-15/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyVNFDCLWGPZQCCC-AWEZNQCLSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 164697575) is (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione is CCN1CC(=O)N(Cc2cc3c(cc2Cl)OCO3)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is VNFDCLWGPZQCCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-4-20-9-17(22)21(14(18(20)23)5-11(2)3)8-12-6-15-16(7-13(12)19)25-10-24-15/h6-7,11,14H,4-5,8-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 366.85 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 164697575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).