methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate

C20H27F3N2O6 — CID 42554582

IUPACmethyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@](NC(C)=O)(N(Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCO1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O6/c1-13(26)24-19(18(27)30-4,20(21,22)23)25(12-15-6-5-9-31-15)11-14-7-8-16(28-2)17(10-14)29-3/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1
InChIKeyLGBCFKQRFMNWSL-KXBFYZLASA-N
MW448.44 g/mol
LogP2.25
Rot. Bonds9

About methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate

methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate (PubChem CID 42554582) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate
PubChem CID42554582
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Namemethyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@](NC(C)=O)(N(Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCO1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O6/c1-13(26)24-19(18(27)30-4,20(21,22)23)25(12-15-6-5-9-31-15)11-14-7-8-16(28-2)17(10-14)29-3/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1
InChIKeyLGBCFKQRFMNWSL-KXBFYZLASA-N
XLogP2.25
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165554
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate (CID 42554582) is methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate is COC(=O)[C@](NC(C)=O)(N(Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCO1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate?
The InChIKey is LGBCFKQRFMNWSL-KXBFYZLASA-N. The full InChI is InChI=1S/C20H27F3N2O6/c1-13(26)24-19(18(27)30-4,20(21,22)23)25(12-15-6-5-9-31-15)11-14-7-8-16(28-2)17(10-14)29-3/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,24,26)/t15-,19-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate?
methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate has a molecular weight of 448.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 42554582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).