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

C16H27F3N2O3 — CID 67190913

IUPACtert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)21(14(23)24)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,23,24)/t12-/m0/s1
InChIKeyDTPXRNLMLQLLAR-LBPRGKRZSA-N
MW352.40 g/mol
LogP3.78
Rot. Bonds5

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

tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 67190913) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID67190913
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-15(2,3)21(14(23)24)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,23,24)/t12-/m0/s1
InChIKeyDTPXRNLMLQLLAR-LBPRGKRZSA-N
XLogP3.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 67190913) is tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC1CCCCC1)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is DTPXRNLMLQLLAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-15(2,3)21(14(23)24)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,23,24)/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 352.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67190913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).