3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid

C15H23F3N2O5 — CID 174552484

IUPAC3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C15H23F3N2O5/c1-2-3-6-25-14(24)19-11(7-13(22)23)9-20-8-10(15(16,17)18)4-5-12(20)21/h10-11H,2-9H2,1H3,(H,19,24)(H,22,23)
InChIKeyVHYRWKNDKHTFPD-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.16
Rot. Bonds8

About 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid

3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid (PubChem CID 174552484) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
PubChem CID174552484
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Name3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C15H23F3N2O5/c1-2-3-6-25-14(24)19-11(7-13(22)23)9-20-8-10(15(16,17)18)4-5-12(20)21/h10-11H,2-9H2,1H3,(H,19,24)(H,22,23)
InChIKeyVHYRWKNDKHTFPD-UHFFFAOYSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66553307
Tert-butyl 4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66611898
4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
CID 66969473
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid (CID 174552484) is 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid is CCCCOC(=O)NC(CC(=O)O)CN1CC(C(F)(F)F)CCC1=O.
What is the InChIKey of 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The InChIKey is VHYRWKNDKHTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-2-3-6-25-14(24)19-11(7-13(22)23)9-20-8-10(15(16,17)18)4-5-12(20)21/h10-11H,2-9H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 174552484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).