tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate

C13H19IN2O2 — CID 99909259

IUPACtert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)c1cccc(I)c1
InChIInChI=1S/C13H19IN2O2/c1-13(2,3)18-12(17)16-8-11(15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyHOUZNXNTDGYGON-LLVKDONJSA-N
MW362.21 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate

tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate (PubChem CID 99909259) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
PubChem CID99909259
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Nametert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)c1cccc(I)c1
InChIInChI=1S/C13H19IN2O2/c1-13(2,3)18-12(17)16-8-11(15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyHOUZNXNTDGYGON-LLVKDONJSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.82
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-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
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CID 51601300
tert-butyl N-(2-amino-2-pyrimidin-5-ylethyl)carbamate
CID 76845177
tert-butyl N-[(2R)-2-amino-2-pyrimidin-5-ylethyl]carbamate
CID 99905265
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254
3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174596553
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate (CID 99909259) is tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](N)c1cccc(I)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate?
The InChIKey is HOUZNXNTDGYGON-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-13(2,3)18-12(17)16-8-11(15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate?
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate has a molecular weight of 362.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate is sourced from PubChem (CID 99909259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).