tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate

C13H17IN2O3 — CID 176806470

IUPACtert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
SMILESCNC(=O)c1cc(I)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)16-10-6-5-8(14)7-9(10)11(17)15-4/h5-7H,1-4H3,(H,15,17)(H,16,18)
InChIKeyKQVZELNDTXLPNS-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate

tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate (PubChem CID 176806470) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
PubChem CID176806470
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Nametert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
SMILESCNC(=O)c1cc(I)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)16-10-6-5-8(14)7-9(10)11(17)15-4/h5-7H,1-4H3,(H,15,17)(H,16,18)
InChIKeyKQVZELNDTXLPNS-UHFFFAOYSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.00
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-(4-iodo-2-methylphenyl)carbamate
CID 23074904
5-iodo-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 171920509
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 118145538
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
CID 148605244
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[2-(2-methoxyethylcarbamoyl)-4-methylphenyl]carbamate
CID 90291485
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate (CID 176806470) is tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate is CNC(=O)c1cc(I)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate?
The InChIKey is KQVZELNDTXLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)16-10-6-5-8(14)7-9(10)11(17)15-4/h5-7H,1-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate?
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate has a molecular weight of 376.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 176806470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).