tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate

C14H20FNO4 — CID 155695819

IUPACtert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC[C@H](O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(18)16-19-8-7-12(17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyATLFZJNLTILICU-LBPRGKRZSA-N
MW285.31 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate

tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate (PubChem CID 155695819) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
PubChem CID155695819
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC[C@H](O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(18)16-19-8-7-12(17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyATLFZJNLTILICU-LBPRGKRZSA-N
XLogP2.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 154648435
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(3R)-3-methoxy-3-phenylpropoxy]carbamate
CID 146430540
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
tert-butyl N-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propyl]carbamate
CID 103390485
1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105078293
(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
CID 158976565
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
3-(2,2-difluoroethoxy)-1-(3-fluorophenyl)propan-1-ol
CID 103147844
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate (CID 155695819) is tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate is CC(C)(C)OC(=O)NOCC[C@H](O)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate?
The InChIKey is ATLFZJNLTILICU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-14(2,3)20-13(18)16-19-8-7-12(17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate?
tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate has a molecular weight of 285.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate is sourced from PubChem (CID 155695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).