tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate

C14H18FNO3 — CID 117421608

IUPACtert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCC=O)ccc1F
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12-9-10(5-4-8-17)6-7-11(12)15/h6-9H,4-5H2,1-3H3,(H,16,18)
InChIKeyDMFHURBJIINBHI-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate

tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate (PubChem CID 117421608) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
PubChem CID117421608
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCC=O)ccc1F
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12-9-10(5-4-8-17)6-7-11(12)15/h6-9H,4-5H2,1-3H3,(H,16,18)
InChIKeyDMFHURBJIINBHI-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate (CID 117421608) is tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CCC=O)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate?
The InChIKey is DMFHURBJIINBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-12-9-10(5-4-8-17)6-7-11(12)15/h6-9H,4-5H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate?
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate has a molecular weight of 267.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate is sourced from PubChem (CID 117421608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).