tert-butyl 3-[(2S)-2-iodopropyl]benzoate

C14H19IO2 — CID 166445385

IUPACtert-butyl 3-[(2S)-2-iodopropyl]benzoate
SMILESC[C@H](I)Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19IO2/c1-10(15)8-11-6-5-7-12(9-11)13(16)17-14(2,3)4/h5-7,9-10H,8H2,1-4H3/t10-/m0/s1
InChIKeyNJBOEZTWXWQAOM-JTQLQIEISA-N
MW346.21 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 3-[(2S)-2-iodopropyl]benzoate

tert-butyl 3-[(2S)-2-iodopropyl]benzoate (PubChem CID 166445385) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-iodopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-iodopropyl]benzoate
PubChem CID166445385
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Nametert-butyl 3-[(2S)-2-iodopropyl]benzoate
SMILESC[C@H](I)Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19IO2/c1-10(15)8-11-6-5-7-12(9-11)13(16)17-14(2,3)4/h5-7,9-10H,8H2,1-4H3/t10-/m0/s1
InChIKeyNJBOEZTWXWQAOM-JTQLQIEISA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
CID 54762942
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
tert-butyl 3-(ethylamino)benzoate
CID 18375541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-iodopropyl]benzoate?
The IUPAC name of tert-butyl 3-[(2S)-2-iodopropyl]benzoate (CID 166445385) is tert-butyl 3-[(2S)-2-iodopropyl]benzoate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-iodopropyl]benzoate?
The canonical SMILES for tert-butyl 3-[(2S)-2-iodopropyl]benzoate is C[C@H](I)Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(2S)-2-iodopropyl]benzoate?
The InChIKey is NJBOEZTWXWQAOM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19IO2/c1-10(15)8-11-6-5-7-12(9-11)13(16)17-14(2,3)4/h5-7,9-10H,8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-iodopropyl]benzoate?
tert-butyl 3-[(2S)-2-iodopropyl]benzoate has a molecular weight of 346.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-iodopropyl]benzoate is sourced from PubChem (CID 166445385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).