tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate

C16H27F3N2O3 — CID 59382986

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(23)21-12(9-11-7-5-4-6-8-11)13(22)20-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyHXRDYJYMGYXMDQ-LBPRGKRZSA-N
MW352.40 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate (PubChem CID 59382986) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
PubChem CID59382986
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(23)21-12(9-11-7-5-4-6-8-11)13(22)20-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyHXRDYJYMGYXMDQ-LBPRGKRZSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate (CID 59382986) is tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
The InChIKey is HXRDYJYMGYXMDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-15(2,3)24-14(23)21-12(9-11-7-5-4-6-8-11)13(22)20-10-16(17,18)19/h11-12H,4-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate has a molecular weight of 352.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 59382986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).