tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

C27H31F5N2O3 — CID 70001040

IUPACtert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(C(=C(F)F)C(F)(F)F)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C27H31F5N2O3/c1-26(2,3)37-25(35)34-14-8-11-20(23(34)17-9-6-5-7-10-17)33-16-19-15-18(12-13-21(19)36-4)22(24(28)29)27(30,31)32/h5-7,9-10,12-13,15,20,23,33H,8,11,14,16H2,1-4H3/t20-,23-/m0/s1
InChIKeyATOSDRGWPAXLDC-REWPJTCUSA-N
MW526.55 g/mol
LogP7.10
Rot. Bonds6

About tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 70001040) has the molecular formula C27H31F5N2O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
PubChem CID70001040
Molecular FormulaC27H31F5N2O3
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Nametert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(C(=C(F)F)C(F)(F)F)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C27H31F5N2O3/c1-26(2,3)37-25(35)34-14-8-11-20(23(34)17-9-6-5-7-10-17)33-16-19-15-18(12-13-21(19)36-4)22(24(28)29)27(30,31)32/h5-7,9-10,12-13,15,20,23,33H,8,11,14,16H2,1-4H3/t20-,23-/m0/s1
InChIKeyATOSDRGWPAXLDC-REWPJTCUSA-N
XLogP7.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 70001040) is tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is COc1ccc(C(=C(F)F)C(F)(F)F)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is ATOSDRGWPAXLDC-REWPJTCUSA-N. The full InChI is InChI=1S/C27H31F5N2O3/c1-26(2,3)37-25(35)34-14-8-11-20(23(34)17-9-6-5-7-10-17)33-16-19-15-18(12-13-21(19)36-4)22(24(28)29)27(30,31)32/h5-7,9-10,12-13,15,20,23,33H,8,11,14,16H2,1-4H3/t20-,23-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 70001040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).