tert-butyl (2R)-2-(4-aminophenyl)propanoate

C13H19NO2 — CID 177349025

IUPACtert-butyl (2R)-2-(4-aminophenyl)propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C13H19NO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,14H2,1-4H3/t9-/m1/s1
InChIKeyDHIRHZUZKWDVJF-SECBINFHSA-N
MW221.30 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl (2R)-2-(4-aminophenyl)propanoate

tert-butyl (2R)-2-(4-aminophenyl)propanoate (PubChem CID 177349025) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-aminophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-aminophenyl)propanoate
PubChem CID177349025
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl (2R)-2-(4-aminophenyl)propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C13H19NO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,14H2,1-4H3/t9-/m1/s1
InChIKeyDHIRHZUZKWDVJF-SECBINFHSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527
methyl 2-(4-aminophenyl)propanoate
CID 3016109
tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
CID 69204508
2-(4-aminophenyl)-4-methylpentan-3-one
CID 130817118
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
3-(4-aminophenyl)-2-oxobutanoic acid
CID 58875209
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 91019979
tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
CID 175666923
2-(4-aminophenyl)pentan-3-one
CID 130817117
tert-butyl 2-(3-cyclopropyloxyphenyl)propanoate
CID 114522678
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-aminophenyl)propanoate?
The IUPAC name of tert-butyl (2R)-2-(4-aminophenyl)propanoate (CID 177349025) is tert-butyl (2R)-2-(4-aminophenyl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(4-aminophenyl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(4-aminophenyl)propanoate is C[C@@H](C(=O)OC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of tert-butyl (2R)-2-(4-aminophenyl)propanoate?
The InChIKey is DHIRHZUZKWDVJF-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,14H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-aminophenyl)propanoate?
tert-butyl (2R)-2-(4-aminophenyl)propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-aminophenyl)propanoate is sourced from PubChem (CID 177349025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).