tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate

C14H18FNO3 — CID 84729841

IUPACtert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,18)
InChIKeyWWDPNRVZPFBTGU-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 84729841) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID84729841
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,18)
InChIKeyWWDPNRVZPFBTGU-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.46
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-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
CID 10062713
1-(Phenylmethyl)cyclopentyl((1S)-1-formylpentyl)carbamate
CID 10062714
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-fluorophenyl)ethyl]carbamate
CID 11709547
[(2S)-1-phenylpropan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
CID 44343301
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
((S)-1-Formyl-pentyl)-carbamic acid (S)-1-benzyl-propyl ester
CID 44343028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 84729841) is tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)Cc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is WWDPNRVZPFBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 267.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 84729841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).