tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate

C14H19F3N2O2 — CID 134851512

IUPACtert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H](N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(14(15,16)17)10(18)9-7-5-4-6-8-9/h4-8,10-11H,18H2,1-3H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyFYUQUCAINXCRGV-MNOVXSKESA-N
MW304.31 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate (PubChem CID 134851512) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate
PubChem CID134851512
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H](N)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(14(15,16)17)10(18)9-7-5-4-6-8-9/h4-8,10-11H,18H2,1-3H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyFYUQUCAINXCRGV-MNOVXSKESA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
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CID 9835766
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(1-Hydroxycarbamoylmethyl-2-phenylethyl)carbamic acidtert-butyl ester
CID 44418815
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate (CID 134851512) is tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]([C@H](N)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate?
The InChIKey is FYUQUCAINXCRGV-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(14(15,16)17)10(18)9-7-5-4-6-8-9/h4-8,10-11H,18H2,1-3H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-amino-1,1,1-trifluoro-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 134851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).