2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C10H16F3NO4 — CID 103535276

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCOC1CN(CC(C(=O)O)C(F)(F)F)CC1OC
InChIInChI=1S/C10H16F3NO4/c1-17-7-4-14(5-8(7)18-2)3-6(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyCNDTZQKDJQSTSZ-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.60
Rot. Bonds5

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103535276) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103535276
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCOC1CN(CC(C(=O)O)C(F)(F)F)CC1OC
InChIInChI=1S/C10H16F3NO4/c1-17-7-4-14(5-8(7)18-2)3-6(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyCNDTZQKDJQSTSZ-UHFFFAOYSA-N
XLogP0.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid
CID 80995914
3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)propanoic acid
CID 103538160
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996020
2-[(3-aminopiperidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996528
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
CID 103535255
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(3,4-dimethoxypyrrolidin-1-yl)propanoic acid
CID 103535229
2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid
CID 103540468
3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid
CID 80996752
2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 83219079

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 103535276) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is COC1CN(CC(C(=O)O)C(F)(F)F)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is CNDTZQKDJQSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-17-7-4-14(5-8(7)18-2)3-6(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 271.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103535276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).