[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate

C15H20FNO4 — CID 175166106

IUPAC[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate
SMILESC[C@@H](COC(=O)NC(C)(C)C)Oc1cc(F)ccc1C=O
InChIInChI=1S/C15H20FNO4/c1-10(9-20-14(19)17-15(2,3)4)21-13-7-12(16)6-5-11(13)8-18/h5-8,10H,9H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyYHTYRXOQAXKLIU-JTQLQIEISA-N
MW297.33 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate

[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate (PubChem CID 175166106) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate
PubChem CID175166106
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate
SMILESC[C@@H](COC(=O)NC(C)(C)C)Oc1cc(F)ccc1C=O
InChIInChI=1S/C15H20FNO4/c1-10(9-20-14(19)17-15(2,3)4)21-13-7-12(16)6-5-11(13)8-18/h5-8,10H,9H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyYHTYRXOQAXKLIU-JTQLQIEISA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.93
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

2-(4-formylphenoxy)propyl N-tert-butylcarbamate
CID 140519013
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530
(5-fluoro-2-formylphenyl) propan-2-yl carbonate
CID 87274217
2-methoxypropyl N-tert-butylcarbamate
CID 174838814
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
2,2-difluoroethyl N-tert-butylcarbamate
CID 174785314
(2-dimethoxyphosphoryl-4-fluorophenyl)methyl N-tert-butylcarbamate
CID 174556783
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
4-fluoro-2-propoxybenzaldehyde
CID 74889364
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate (CID 175166106) is [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate is C[C@@H](COC(=O)NC(C)(C)C)Oc1cc(F)ccc1C=O.
What is the InChIKey of [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate?
The InChIKey is YHTYRXOQAXKLIU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(9-20-14(19)17-15(2,3)4)21-13-7-12(16)6-5-11(13)8-18/h5-8,10H,9H2,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate?
[(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate has a molecular weight of 297.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-fluoro-2-formylphenoxy)propyl] N-tert-butylcarbamate is sourced from PubChem (CID 175166106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).