tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate

C21H24FNO4 — CID 134960160

IUPACtert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-19(16-9-11-17(22)12-10-16)18(13-24)26-14-15-7-5-4-6-8-15/h4-13,18-19H,14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyVKHWFWODOLYLNW-OALUTQOASA-N
MW373.42 g/mol
LogP4.18
Rot. Bonds7

About tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate

tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate (PubChem CID 134960160) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate
PubChem CID134960160
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-19(16-9-11-17(22)12-10-16)18(13-24)26-14-15-7-5-4-6-8-15/h4-13,18-19H,14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyVKHWFWODOLYLNW-OALUTQOASA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.18
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

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
3-Benzyloxycarbonylamino-2-oxo-4-phenyl-butyric acid ethyl ester
CID 14393171
2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 3142634
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
tert-butyl[(2R,3S)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl]carbamate
CID 44193925
Acetic acid cyclohexylcarbamoyl-phenyl-methyl ester
CID 646446
Prop-2-enyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 13968704
tert-Butyl (2R)-{[(benzyloxy)carbonyl]amino}(phenyl)acetate
CID 42628242
(Benzylcarbamoyl)(phenyl)methyl 3-cyclopentylpropanoate
CID 118256606
alpha-(Acetyloxy)-N-(phenylmethyl)benzeneacetamide
CID 5158023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate (CID 134960160) is tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@H](C=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate?
The InChIKey is VKHWFWODOLYLNW-OALUTQOASA-N. The full InChI is InChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-19(16-9-11-17(22)12-10-16)18(13-24)26-14-15-7-5-4-6-8-15/h4-13,18-19H,14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate?
tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate is sourced from PubChem (CID 134960160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).