tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate

C16H24F2N2O3 — CID 59738347

IUPACtert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
SMILESCN(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O3/c1-16(2,3)23-15(22)20(4)9-14(21)13(19)7-10-5-11(17)8-12(18)6-10/h5-6,8,13-14,21H,7,9,19H2,1-4H3/t13-,14+/m0/s1
InChIKeyZTGMZKBQQOAWEQ-UONOGXRCSA-N
MW330.38 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate

tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate (PubChem CID 59738347) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
PubChem CID59738347
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
SMILESCN(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O3/c1-16(2,3)23-15(22)20(4)9-14(21)13(19)7-10-5-11(17)8-12(18)6-10/h5-6,8,13-14,21H,7,9,19H2,1-4H3/t13-,14+/m0/s1
InChIKeyZTGMZKBQQOAWEQ-UONOGXRCSA-N
XLogP2.06
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
CID 118878537
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate (CID 59738347) is tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate is CN(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate?
The InChIKey is ZTGMZKBQQOAWEQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-16(2,3)23-15(22)20(4)9-14(21)13(19)7-10-5-11(17)8-12(18)6-10/h5-6,8,13-14,21H,7,9,19H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate?
tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate has a molecular weight of 330.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate is sourced from PubChem (CID 59738347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).