tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate

C16H22FNO3 — CID 84730984

IUPACtert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
SMILESCC(C=O)(CNC(=O)OC(C)(C)C)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20)
InChIKeyBCGMJFTXWZKQHC-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate

tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate (PubChem CID 84730984) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
PubChem CID84730984
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
SMILESCC(C=O)(CNC(=O)OC(C)(C)C)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20)
InChIKeyBCGMJFTXWZKQHC-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
CID 104969698
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[2-(2-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 84730383
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl N-[3-[(2-fluorophenyl)methyl]-5-formyl-2-pyridinyl]carbamate
CID 141299051
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate (CID 84730984) is tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate is CC(C=O)(CNC(=O)OC(C)(C)C)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate?
The InChIKey is BCGMJFTXWZKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate?
tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate has a molecular weight of 295.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate is sourced from PubChem (CID 84730984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).