tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate

C22H34FNO4 — CID 148785056

IUPACtert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate
SMILESCc1cc(F)ccc1[C@H](C(C)C)[C@@H](C)OC[C@@](C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34FNO4/c1-14(2)19(18-10-9-17(23)11-15(18)3)16(4)27-13-22(8,12-25)24-20(26)28-21(5,6)7/h9-12,14,16,19H,13H2,1-8H3,(H,24,26)/t16-,19-,22-/m1/s1
InChIKeyOLBIEUXORXOOGK-ZWDAVXSWSA-N
MW395.52 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate (PubChem CID 148785056) has the molecular formula C22H34FNO4 and a molecular weight of 395.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate
PubChem CID148785056
Molecular FormulaC22H34FNO4
Molecular Weight395.52 g/mol
Exact Mass395.25
IUPAC Nametert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate
SMILESCc1cc(F)ccc1[C@H](C(C)C)[C@@H](C)OC[C@@](C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34FNO4/c1-14(2)19(18-10-9-17(23)11-15(18)3)16(4)27-13-22(8,12-25)24-20(26)28-21(5,6)7/h9-12,14,16,19H,13H2,1-8H3,(H,24,26)/t16-,19-,22-/m1/s1
InChIKeyOLBIEUXORXOOGK-ZWDAVXSWSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
N-[(2S)-1-[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 174041063
tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
CID 123851899
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
CID 84726178
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 104582926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate (CID 148785056) is tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate is Cc1cc(F)ccc1[C@H](C(C)C)[C@@H](C)OC[C@@](C)(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate?
The InChIKey is OLBIEUXORXOOGK-ZWDAVXSWSA-N. The full InChI is InChI=1S/C22H34FNO4/c1-14(2)19(18-10-9-17(23)11-15(18)3)16(4)27-13-22(8,12-25)24-20(26)28-21(5,6)7/h9-12,14,16,19H,13H2,1-8H3,(H,24,26)/t16-,19-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate has a molecular weight of 395.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 148785056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).