5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid

C12H21F2N3O3 — CID 175915900

IUPAC5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CNC(CN2CCOC[C@H]2C(F)F)CN1C(=O)O
InChIInChI=1S/C12H21F2N3O3/c1-8-4-15-9(6-17(8)12(18)19)5-16-2-3-20-7-10(16)11(13)14/h8-11,15H,2-7H2,1H3,(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyHOENHBHOCJCACB-RTBKNWGFSA-N
MW293.31 g/mol
LogP0.29
Rot. Bonds3

About 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid

5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 175915900) has the molecular formula C12H21F2N3O3 and a molecular weight of 293.31 g/mol. Its IUPAC name is 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID175915900
Molecular FormulaC12H21F2N3O3
Molecular Weight293.31 g/mol
Exact Mass293.16
IUPAC Name5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CNC(CN2CCOC[C@H]2C(F)F)CN1C(=O)O
InChIInChI=1S/C12H21F2N3O3/c1-8-4-15-9(6-17(8)12(18)19)5-16-2-3-20-7-10(16)11(13)14/h8-11,15H,2-7H2,1H3,(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyHOENHBHOCJCACB-RTBKNWGFSA-N
XLogP0.29
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 175915900) is 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid is CC1CNC(CN2CCOC[C@H]2C(F)F)CN1C(=O)O.
What is the InChIKey of 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is HOENHBHOCJCACB-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H21F2N3O3/c1-8-4-15-9(6-17(8)12(18)19)5-16-2-3-20-7-10(16)11(13)14/h8-11,15H,2-7H2,1H3,(H,18,19)/t8?,9?,10-/m0/s1.
What are the key properties of 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(difluoromethyl)morpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175915900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).