tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate

C14H20INO3 — CID 45358210

IUPACtert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(I)cc1
InChIInChI=1S/C14H20INO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyIHPVVBDNLUZOLT-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate (PubChem CID 45358210) has the molecular formula C14H20INO3 and a molecular weight of 377.22 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
PubChem CID45358210
Molecular FormulaC14H20INO3
Molecular Weight377.22 g/mol
Exact Mass377.05
IUPAC Nametert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(I)cc1
InChIInChI=1S/C14H20INO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyIHPVVBDNLUZOLT-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-[1-[4-(tert-butylsulfamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 10861991
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170073443
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate (CID 45358210) is tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)Cc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate?
The InChIKey is IHPVVBDNLUZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate has a molecular weight of 377.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 45358210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).