tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate

C22H24F6N2O4 — CID 22870683

IUPACtert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](N)(c1ccccc1)C(O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O4/c1-19(2,3)34-18(32)30-20(29,14-7-5-4-6-8-14)17(31)33-12-13-9-15(21(23,24)25)11-16(10-13)22(26,27)28/h4-11,17,31H,12,29H2,1-3H3,(H,30,32)/t17?,20-/m1/s1
InChIKeyDJRXYTPTFIXGET-UUSAFJCLSA-N
MW494.43 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate

tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 22870683) has the molecular formula C22H24F6N2O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate
PubChem CID22870683
Molecular FormulaC22H24F6N2O4
Molecular Weight494.43 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](N)(c1ccccc1)C(O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O4/c1-19(2,3)34-18(32)30-20(29,14-7-5-4-6-8-14)17(31)33-12-13-9-15(21(23,24)25)11-16(10-13)22(26,27)28/h4-11,17,31H,12,29H2,1-3H3,(H,30,32)/t17?,20-/m1/s1
InChIKeyDJRXYTPTFIXGET-UUSAFJCLSA-N
XLogP4.90
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
CID 89090977
benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate
CID 135001595
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate
CID 19379320
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 19968637
tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate
CID 20597109
(S)-2-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-1-phenyl-1-(N-t-butoxycarbonylamino)ethane
CID 22859116
Benzyl {2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-1,1-dimethylethyl}carbamate
CID 53363830
benzyl N-[(2S,4R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-carbamoyloxy-2-phenylhex-5-en-2-yl]carbamate
CID 57588840
benzyl N-[(2S,4R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-hydroxy-2-phenylhex-5-en-2-yl]carbamate
CID 57588865
benzyl N-[(2S,4S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-hydroxy-2-phenylhex-5-en-2-yl]carbamate
CID 57588883
benzyl N-[(Z,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate
CID 58633840
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate
CID 58701937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate (CID 22870683) is tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@](N)(c1ccccc1)C(O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate?
The InChIKey is DJRXYTPTFIXGET-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H24F6N2O4/c1-19(2,3)34-18(32)30-20(29,14-7-5-4-6-8-14)17(31)33-12-13-9-15(21(23,24)25)11-16(10-13)22(26,27)28/h4-11,17,31H,12,29H2,1-3H3,(H,30,32)/t17?,20-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 494.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 22870683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).