methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate

C16H25F3N2O4 — CID 5201577

IUPACmethyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate
SMILESCOC(=O)C(NCC1CCCO1)(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4/c1-24-14(23)15(16(17,18)19,20-10-12-8-5-9-25-12)21-13(22)11-6-3-2-4-7-11/h11-12,20H,2-10H2,1H3,(H,21,22)
InChIKeyFOXPTPQAPFYJSG-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate

methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate (PubChem CID 5201577) has the molecular formula C16H25F3N2O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate
PubChem CID5201577
Molecular FormulaC16H25F3N2O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Namemethyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate
SMILESCOC(=O)C(NCC1CCCO1)(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4/c1-24-14(23)15(16(17,18)19,20-10-12-8-5-9-25-12)21-13(22)11-6-3-2-4-7-11/h11-12,20H,2-10H2,1H3,(H,21,22)
InChIKeyFOXPTPQAPFYJSG-UHFFFAOYSA-N
XLogP1.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate
CID 7044776
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
2-cyclohexyl-2-(oxolan-2-ylmethylamino)propanoic acid
CID 63323875
methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
CID 60993623
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609217
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609216
4-methoxy-2,4-dimethyl-2-(oxolan-2-ylmethylamino)pentanoic acid
CID 60990995
oxan-2-ylmethyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799046
4-N-cyclohexyl-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146083
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate?
The IUPAC name of methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate (CID 5201577) is methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate is COC(=O)C(NCC1CCCO1)(NC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate?
The InChIKey is FOXPTPQAPFYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O4/c1-24-14(23)15(16(17,18)19,20-10-12-8-5-9-25-12)21-13(22)11-6-3-2-4-7-11/h11-12,20H,2-10H2,1H3,(H,21,22).
What are the key properties of methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate?
methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate has a molecular weight of 366.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate is sourced from PubChem (CID 5201577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).