tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate

C16H23IN2O4 — CID 174404191

IUPACtert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CI)C(OC(N)=O)c1ccccc1
InChIInChI=1S/C16H23IN2O4/c1-16(2,3)23-15(21)19-10-12(9-17)13(22-14(18)20)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyJOXUKDYUNQGDSW-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate

tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate (PubChem CID 174404191) has the molecular formula C16H23IN2O4 and a molecular weight of 434.27 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate
PubChem CID174404191
Molecular FormulaC16H23IN2O4
Molecular Weight434.27 g/mol
Exact Mass434.07
IUPAC Nametert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CI)C(OC(N)=O)c1ccccc1
InChIInChI=1S/C16H23IN2O4/c1-16(2,3)23-15(21)19-10-12(9-17)13(22-14(18)20)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyJOXUKDYUNQGDSW-UHFFFAOYSA-N
XLogP3.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
CID 174367190
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
tert-butyl N-[2-[(2-methyl-2-phenylpropyl)amino]propyl]carbamate
CID 103389357
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate (CID 174404191) is tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(CI)C(OC(N)=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate?
The InChIKey is JOXUKDYUNQGDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN2O4/c1-16(2,3)23-15(21)19-10-12(9-17)13(22-14(18)20)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate?
tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate has a molecular weight of 434.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate is sourced from PubChem (CID 174404191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).