tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid

C14H20ClNO3 — CID 66812753

IUPACtert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H]([C@H](O)c1ccccc1Cl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20ClNO3/c1-9(16(13(18)19)14(2,3)4)12(17)10-7-5-6-8-11(10)15/h5-9,12,17H,1-4H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyJQGPVMNLWPJMDQ-CABZTGNLSA-N
MW285.77 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid

tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 66812753) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
PubChem CID66812753
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Nametert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H]([C@H](O)c1ccccc1Cl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20ClNO3/c1-9(16(13(18)19)14(2,3)4)12(17)10-7-5-6-8-11(10)15/h5-9,12,17H,1-4H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyJQGPVMNLWPJMDQ-CABZTGNLSA-N
XLogP3.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 66671778
[2-amino-2-(2-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 67066199
1-(2-chlorophenyl)-2,3-dimethylbutan-1-ol
CID 114980469
2-amino-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 66206959
(2S,3R)-2-(2-chlorophenyl)-3-hydroxybutanoic acid
CID 156875772
2-amino-3-(2-chlorophenyl)-2-methylbutanoic acid
CID 118914338
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 121362468

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid (CID 66812753) is tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid is C[C@@H]([C@H](O)c1ccccc1Cl)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is JQGPVMNLWPJMDQ-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-9(16(13(18)19)14(2,3)4)12(17)10-7-5-6-8-11(10)15/h5-9,12,17H,1-4H3,(H,18,19)/t9-,12-/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid?
tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 285.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 66812753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).