tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid

C14H20FNO3 — CID 66766415

IUPACtert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1cccc(F)c1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)16(13(18)19)12(9-17)8-10-5-4-6-11(15)7-10/h4-7,12,17H,8-9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyACBYQYYXGAWTFA-LBPRGKRZSA-N
MW269.32 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid (PubChem CID 66766415) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
PubChem CID66766415
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nametert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1cccc(F)c1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)16(13(18)19)12(9-17)8-10-5-4-6-11(15)7-10/h4-7,12,17H,8-9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyACBYQYYXGAWTFA-LBPRGKRZSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 209004
2-Fluoro-N-((1S,2S)-2-hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
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(2R)-2-(dimethylamino)-3-phenylpropan-1-ol
CID 13148461
(2S)-2-(Dimethylamino)-3-phenylpropan-1-OL
CID 13148462
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 42364047
(S)-N-(1-Hydroxy-3-phenylpropan-2-yl)acetamide
CID 11492087
1,3-Propanediol, 2-methyl-2-propyl-, N-methyl-N-(1-phenyl-2-propyl)carbamate
CID 117184
3-(2-Fluorophenyl)-2-(piperidin-1-yl)propan-1-ol--hydrogen chloride (1/1)
CID 3048985
3-(3-Fluorophenyl)-2-(piperidin-1-yl)propan-1-ol--hydrogen chloride (1/1)
CID 3048987
1-Piperidineethanol, beta-(p-fluorobenzyl)-, hydrochloride
CID 3048989
tert-butyl N-((2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl)carbamate
CID 22874327
tert-butyl N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 69232747

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid (CID 66766415) is tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CO)Cc1cccc(F)c1.
What is the InChIKey of tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
The InChIKey is ACBYQYYXGAWTFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)16(13(18)19)12(9-17)8-10-5-4-6-11(15)7-10/h4-7,12,17H,8-9H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid has a molecular weight of 269.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 66766415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).