tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate

C14H21NO4 — CID 134407020

IUPACtert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11-12,16-17H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyUGGWORJIYXKVDI-NSHDSACASA-N
MW267.33 g/mol
LogP0.82
Rot. Bonds4

About tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate

tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate (PubChem CID 134407020) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
PubChem CID134407020
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Nametert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11-12,16-17H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyUGGWORJIYXKVDI-NSHDSACASA-N
XLogP0.82
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one
CID 135129436
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate?
The IUPAC name of tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate (CID 134407020) is tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate?
The canonical SMILES for tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate is CC(C)(C)OC(=O)c1ccc(C[C@H](N)C(O)O)cc1.
What is the InChIKey of tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate?
The InChIKey is UGGWORJIYXKVDI-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11-12,16-17H,8,15H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate?
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate has a molecular weight of 267.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate is sourced from PubChem (CID 134407020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).