2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid

C14H19F3N2O4 — CID 154865673

IUPAC2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(C(=O)NC1CCN(C(=O)CC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)7-10(20)19-5-3-9(4-6-19)18-12(21)11(13(22)23)8-1-2-8/h8-9,11H,1-7H2,(H,18,21)(H,22,23)
InChIKeyRDMUHVWCTCCMJW-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.16
Rot. Bonds5

About 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid

2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid (PubChem CID 154865673) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid
PubChem CID154865673
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid
SMILESO=C(O)C(C(=O)NC1CCN(C(=O)CC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)7-10(20)19-5-3-9(4-6-19)18-12(21)11(13(22)23)8-1-2-8/h8-9,11H,1-7H2,(H,18,21)(H,22,23)
InChIKeyRDMUHVWCTCCMJW-UHFFFAOYSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 126807373
1-[cyclopropyl(oxan-2-yl)methyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
CID 126825595
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 16776828
N-cyclopropyl-1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]piperidine-3-carboxamide
CID 74229943
4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 88546058
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110822230
2-methyl-N-(1-propanoylpiperidin-4-yl)propanamide
CID 60769090
4-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497433
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 108548655
3,3,3-trifluoro-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490768

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid (CID 154865673) is 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid is O=C(O)C(C(=O)NC1CCN(C(=O)CC(F)(F)F)CC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid?
The InChIKey is RDMUHVWCTCCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c15-14(16,17)7-10(20)19-5-3-9(4-6-19)18-12(21)11(13(22)23)8-1-2-8/h8-9,11H,1-7H2,(H,18,21)(H,22,23).
What are the key properties of 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid?
2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid has a molecular weight of 336.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-oxo-3-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 154865673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).