(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one

C18H24N2O4 — CID 97022719

IUPAC(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](N2CCN(Cc3ccc4c(c3)OCCO4)CC2)C(=O)O1
InChIInChI=1S/C18H24N2O4/c1-13-10-15(18(21)24-13)20-6-4-19(5-7-20)12-14-2-3-16-17(11-14)23-9-8-22-16/h2-3,11,13,15H,4-10,12H2,1H3/t13-,15-/m0/s1
InChIKeyDTDYFNZKAFARDM-ZFWWWQNUSA-N
MW332.40 g/mol
LogP1.28
Rot. Bonds3

About (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one

(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one (PubChem CID 97022719) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one
PubChem CID97022719
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](N2CCN(Cc3ccc4c(c3)OCCO4)CC2)C(=O)O1
InChIInChI=1S/C18H24N2O4/c1-13-10-15(18(21)24-13)20-6-4-19(5-7-20)12-14-2-3-16-17(11-14)23-9-8-22-16/h2-3,11,13,15H,4-10,12H2,1H3/t13-,15-/m0/s1
InChIKeyDTDYFNZKAFARDM-ZFWWWQNUSA-N
XLogP1.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 42929925
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylphenyl)piperazine
CID 4997131
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one (CID 97022719) is (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one is C[C@H]1C[C@H](N2CCN(Cc3ccc4c(c3)OCCO4)CC2)C(=O)O1.
What is the InChIKey of (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one?
The InChIKey is DTDYFNZKAFARDM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-10-15(18(21)24-13)20-6-4-19(5-7-20)12-14-2-3-16-17(11-14)23-9-8-22-16/h2-3,11,13,15H,4-10,12H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one?
(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one has a molecular weight of 332.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 97022719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).