benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate

C19H25F3N2O5 — CID 166560952

IUPACbenzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1OC(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-16(25)23-14-11-24(10-9-15(14)28-19(20,21)22)17(26)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyQROXAYDFHQSPOV-LSDHHAIUSA-N
MW418.41 g/mol
LogP3.83
Rot. Bonds4

About benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate

benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate (PubChem CID 166560952) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
PubChem CID166560952
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Namebenzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1OC(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-18(2,3)29-16(25)23-14-11-24(10-9-15(14)28-19(20,21)22)17(26)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyQROXAYDFHQSPOV-LSDHHAIUSA-N
XLogP3.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate (CID 166560952) is benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1OC(F)(F)F.
What is the InChIKey of benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate?
The InChIKey is QROXAYDFHQSPOV-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-18(2,3)29-16(25)23-14-11-24(10-9-15(14)28-19(20,21)22)17(26)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,23,25)/t14-,15+/m0/s1.
What are the key properties of benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate?
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 166560952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).