2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid

C12H19F3N2O3 — CID 116683169

IUPAC2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-4-16(7-12(13,14)15)11(20)17-5-9(6-17)8(2)10(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyDYJMDRREIOHBDO-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.03
Rot. Bonds5

About 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid

2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116683169) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116683169
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-4-16(7-12(13,14)15)11(20)17-5-9(6-17)8(2)10(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyDYJMDRREIOHBDO-UHFFFAOYSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(diethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681625
3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 116655130
3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63147172
2-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617865
2-[3-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119923258
2-[1-[methyl(2-methylsulfanylethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683567
2-[1-[cyclopropyl(3-methylbutyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683147
(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55009567
2-[1-(propylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681621
2-[1-[2,2-difluoroethyl(methyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683653
2-[1-[2-methoxyethyl(3-methoxypropyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683119
(2S)-2-amino-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146661

Frequently Asked Questions

What is the IUPAC name of 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid (CID 116683169) is 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid is CCCN(CC(F)(F)F)C(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is DYJMDRREIOHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-4-16(7-12(13,14)15)11(20)17-5-9(6-17)8(2)10(18)19/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).