(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine

C9H18N2 — CID 139391199

IUPAC(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine
SMILES[2H]C1(C([2H])([2H])N2CCN[C@@H](C)C2)CC1
InChIInChI=1S/C9H18N2/c1-8-6-11(5-4-10-8)7-9-2-3-9/h8-10H,2-7H2,1H3/t8-/m0/s1/i7D2,9D
InChIKeyIWRIBHLFZPQASA-HXEBSUOFSA-N
MW157.28 g/mol
LogP0.69
Rot. Bonds2

About (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine

(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine (PubChem CID 139391199) has the molecular formula C9H18N2 and a molecular weight of 157.28 g/mol. Its IUPAC name is (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine
PubChem CID139391199
Molecular FormulaC9H18N2
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Name(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine
SMILES[2H]C1(C([2H])([2H])N2CCN[C@@H](C)C2)CC1
InChIInChI=1S/C9H18N2/c1-8-6-11(5-4-10-8)7-9-2-3-9/h8-10H,2-7H2,1H3/t8-/m0/s1/i7D2,9D
InChIKeyIWRIBHLFZPQASA-HXEBSUOFSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine (CID 139391199) is (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine is [2H]C1(C([2H])([2H])N2CCN[C@@H](C)C2)CC1.
What is the InChIKey of (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine?
The InChIKey is IWRIBHLFZPQASA-HXEBSUOFSA-N. The full InChI is InChI=1S/C9H18N2/c1-8-6-11(5-4-10-8)7-9-2-3-9/h8-10H,2-7H2,1H3/t8-/m0/s1/i7D2,9D.
What are the key properties of (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine?
(3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine has a molecular weight of 157.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[dideuterio-(1-deuteriocyclopropyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 139391199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).