tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate

C13H17IN2O3 — CID 87741813

IUPACtert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NI)c1ccccc1
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)15-10(11(17)16-14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyQLRZTZQZPRPOGB-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate (PubChem CID 87741813) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
PubChem CID87741813
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Nametert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NI)c1ccccc1
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)15-10(11(17)16-14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyQLRZTZQZPRPOGB-UHFFFAOYSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[2-(2-methylpentan-3-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 143420982
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate (CID 87741813) is tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NI)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QLRZTZQZPRPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-13(2,3)19-12(18)15-10(11(17)16-14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 376.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 87741813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).