tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate

C16H24INO3 — CID 106508729

IUPACtert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(I)cc1
InChIInChI=1S/C16H24INO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-5-7-13(17)8-6-12/h5-8,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyDEIZGGDDYGYCTM-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate (PubChem CID 106508729) has the molecular formula C16H24INO3 and a molecular weight of 405.28 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
PubChem CID106508729
Molecular FormulaC16H24INO3
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(I)cc1
InChIInChI=1S/C16H24INO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-5-7-13(17)8-6-12/h5-8,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyDEIZGGDDYGYCTM-UHFFFAOYSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.36
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

tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
CID 106508715
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44820056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate (CID 106508729) is tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate is CC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate?
The InChIKey is DEIZGGDDYGYCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO3/c1-15(2,3)21-14(20)18-10-16(4,11-19)9-12-5-7-13(17)8-6-12/h5-8,19H,9-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate has a molecular weight of 405.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate is sourced from PubChem (CID 106508729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).