methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

C15H22F4N2O3 — CID 58779057

IUPACmethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C[C@@H]2C[C@H](F)CN2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H22F4N2O3/c1-24-13(22)9-2-4-12(5-3-9)21(14(23)15(17,18)19)8-11-6-10(16)7-20-11/h9-12,20H,2-8H2,1H3/t9?,10-,11-,12?/m0/s1
InChIKeyKJIAYGKMEFMQFZ-YECOWLKZSA-N
MW354.34 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (PubChem CID 58779057) has the molecular formula C15H22F4N2O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
PubChem CID58779057
Molecular FormulaC15H22F4N2O3
Molecular Weight354.34 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C[C@@H]2C[C@H](F)CN2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H22F4N2O3/c1-24-13(22)9-2-4-12(5-3-9)21(14(23)15(17,18)19)8-11-6-10(16)7-20-11/h9-12,20H,2-8H2,1H3/t9?,10-,11-,12?/m0/s1
InChIKeyKJIAYGKMEFMQFZ-YECOWLKZSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (CID 58779057) is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C[C@@H]2C[C@H](F)CN2)C(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The InChIKey is KJIAYGKMEFMQFZ-YECOWLKZSA-N. The full InChI is InChI=1S/C15H22F4N2O3/c1-24-13(22)9-2-4-12(5-3-9)21(14(23)15(17,18)19)8-11-6-10(16)7-20-11/h9-12,20H,2-8H2,1H3/t9?,10-,11-,12?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58779057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).