tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate

C23H33F3N2O4 — CID 139444031

IUPACtert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33F3N2O4/c1-21(2,3)31-19(29)27-17-12-11-14(13-18(17)28-20(30)32-22(4,5)6)15-9-7-8-10-16(15)23(24,25)26/h7-10,14,17-18H,11-13H2,1-6H3,(H,27,29)(H,28,30)/t14?,17-,18-/m0/s1
InChIKeyVZSIEXJAIDCQBV-UNWPMLMHSA-N
MW458.52 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate (PubChem CID 139444031) has the molecular formula C23H33F3N2O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate
PubChem CID139444031
Molecular FormulaC23H33F3N2O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33F3N2O4/c1-21(2,3)31-19(29)27-17-12-11-14(13-18(17)28-20(30)32-22(4,5)6)15-9-7-8-10-16(15)23(24,25)26/h7-10,14,17-18H,11-13H2,1-6H3,(H,27,29)(H,28,30)/t14?,17-,18-/m0/s1
InChIKeyVZSIEXJAIDCQBV-UNWPMLMHSA-N
XLogP5.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate with MolForge

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Related Compounds

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CID 118674798
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
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tert-butyl N-[2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopropyl]carbamate
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tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
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tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
CID 68591844
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate (CID 139444031) is tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC(c2ccccc2C(F)(F)F)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The InChIKey is VZSIEXJAIDCQBV-UNWPMLMHSA-N. The full InChI is InChI=1S/C23H33F3N2O4/c1-21(2,3)31-19(29)27-17-12-11-14(13-18(17)28-20(30)32-22(4,5)6)15-9-7-8-10-16(15)23(24,25)26/h7-10,14,17-18H,11-13H2,1-6H3,(H,27,29)(H,28,30)/t14?,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 139444031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).