tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate

C14H20FNO3 — CID 125041772

IUPACtert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
SMILESCc1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C14H20FNO3/c1-9-7-10(5-6-11(9)15)12(8-17)16-13(18)19-14(2,3)4/h5-7,12,17H,8H2,1-4H3,(H,16,18)/t12-/m1/s1
InChIKeyMZWQVWQMFYYYIA-GFCCVEGCSA-N
MW269.32 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate (PubChem CID 125041772) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
PubChem CID125041772
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nametert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
SMILESCc1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C14H20FNO3/c1-9-7-10(5-6-11(9)15)12(8-17)16-13(18)19-14(2,3)4/h5-7,12,17H,8H2,1-4H3,(H,16,18)/t12-/m1/s1
InChIKeyMZWQVWQMFYYYIA-GFCCVEGCSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[1-(3-ethyl-4-fluorophenyl)-3-[ethyl(2-hydroxyethyl)amino]-3-oxopropyl]carbamate
CID 130381540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate (CID 125041772) is tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate is Cc1cc([C@@H](CO)NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate?
The InChIKey is MZWQVWQMFYYYIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9-7-10(5-6-11(9)15)12(8-17)16-13(18)19-14(2,3)4/h5-7,12,17H,8H2,1-4H3,(H,16,18)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate has a molecular weight of 269.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 125041772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).