tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate

C17H25IN2O4 — CID 134814577

IUPACtert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(I)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25IN2O4/c1-16(2,3)23-14(21)19-10-11-9-12(18)7-8-13(11)20-15(22)24-17(4,5)6/h7-9H,10H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyHKYNBLCGWVITPB-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate

tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate (PubChem CID 134814577) has the molecular formula C17H25IN2O4 and a molecular weight of 448.30 g/mol. Its IUPAC name is tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
PubChem CID134814577
Molecular FormulaC17H25IN2O4
Molecular Weight448.30 g/mol
Exact Mass448.09
IUPAC Nametert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(I)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25IN2O4/c1-16(2,3)23-14(21)19-10-11-9-12(18)7-8-13(11)20-15(22)24-17(4,5)6/h7-9H,10H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyHKYNBLCGWVITPB-UHFFFAOYSA-N
XLogP4.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
CID 148605244
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
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-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate (CID 134814577) is tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)NCc1cc(I)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate?
The InChIKey is HKYNBLCGWVITPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN2O4/c1-16(2,3)23-14(21)19-10-11-9-12(18)7-8-13(11)20-15(22)24-17(4,5)6/h7-9H,10H2,1-6H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate?
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate has a molecular weight of 448.30 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 134814577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).