methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate

C16H25F3N2O5 — CID 168976175

IUPACmethyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C16H25F3N2O5/c1-15(2,3)11(20-14(24)26-5)12(22)21-7-6-9(16(17,18)19)8-10(21)13(23)25-4/h9-11H,6-8H2,1-5H3,(H,20,24)/t9-,10+,11-/m1/s1
InChIKeyZAXYYFJMRUKELA-OUAUKWLOSA-N
MW382.38 g/mol
LogP2.10
Rot. Bonds3

About methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate (PubChem CID 168976175) has the molecular formula C16H25F3N2O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate
PubChem CID168976175
Molecular FormulaC16H25F3N2O5
Molecular Weight382.38 g/mol
Exact Mass382.17
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C16H25F3N2O5/c1-15(2,3)11(20-14(24)26-5)12(22)21-7-6-9(16(17,18)19)8-10(21)13(23)25-4/h9-11H,6-8H2,1-5H3,(H,20,24)/t9-,10+,11-/m1/s1
InChIKeyZAXYYFJMRUKELA-OUAUKWLOSA-N
XLogP2.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate (CID 168976175) is methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate?
The InChIKey is ZAXYYFJMRUKELA-OUAUKWLOSA-N. The full InChI is InChI=1S/C16H25F3N2O5/c1-15(2,3)11(20-14(24)26-5)12(22)21-7-6-9(16(17,18)19)8-10(21)13(23)25-4/h9-11H,6-8H2,1-5H3,(H,20,24)/t9-,10+,11-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate is sourced from PubChem (CID 168976175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).