tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate

C12H16ClNO3 — CID 97304989

IUPACtert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,10,15H,14H2,1-3H3/t10-/m1/s1
InChIKeyXNCXBKCNCPYIRH-SNVBAGLBSA-N
MW257.72 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate

tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate (PubChem CID 97304989) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate
PubChem CID97304989
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nametert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,10,15H,14H2,1-3H3/t10-/m1/s1
InChIKeyXNCXBKCNCPYIRH-SNVBAGLBSA-N
XLogP2.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-chloroaniline
CID 130615780
(1S)-1-amino-1-(2-amino-5-chlorophenyl)propan-2-ol
CID 130778347
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate (CID 97304989) is tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate is CC(C)(C)OC(=O)[C@H](O)c1cc(Cl)ccc1N.
What is the InChIKey of tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate?
The InChIKey is XNCXBKCNCPYIRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,10,15H,14H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate?
tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate has a molecular weight of 257.72 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 97304989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).