2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid

C11H17F3N2O4 — CID 83099788

IUPAC2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCNC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-2-15-9(17)8-6-20-4-3-16(8)5-7(10(18)19)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyFWIOJKVTRQDTAZ-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.09
Rot. Bonds5

About 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 83099788) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID83099788
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCNC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-2-15-9(17)8-6-20-4-3-16(8)5-7(10(18)19)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyFWIOJKVTRQDTAZ-UHFFFAOYSA-N
XLogP0.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 53688894
butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66651433
(3S)-N,N-dimethylmorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67429832
6,6-Dimethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxylic acid
CID 87484415
3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 87723782
tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869764
Butyl 2-methyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxylate
CID 88060285
(3R,6R)-6-amino-3-propan-2-yl-1,8-dioxa-4-azacyclododecan-5-one;2,2,2-trifluoroacetic acid
CID 117741353
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoic acid
CID 118236144
(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 118236152
(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid
CID 118236154
(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 118276482

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 83099788) is 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid is CCNC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is FWIOJKVTRQDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-2-15-9(17)8-6-20-4-3-16(8)5-7(10(18)19)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 83099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).