tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate

C22H26INO4 — CID 102053748

IUPACtert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
SMILESC[C@H]1O[C@@H]1CN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)ccc1I
InChIInChI=1S/C22H26INO4/c1-15-20(27-15)13-24(21(25)28-22(2,3)4)19-12-17(10-11-18(19)23)26-14-16-8-6-5-7-9-16/h5-12,15,20H,13-14H2,1-4H3/t15-,20-/m1/s1
InChIKeyKGTMTKNXVNKRBW-FOIQADDNSA-N
MW495.36 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate

tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate (PubChem CID 102053748) has the molecular formula C22H26INO4 and a molecular weight of 495.36 g/mol. Its IUPAC name is tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
PubChem CID102053748
Molecular FormulaC22H26INO4
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC Nametert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
SMILESC[C@H]1O[C@@H]1CN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)ccc1I
InChIInChI=1S/C22H26INO4/c1-15-20(27-15)13-24(21(25)28-22(2,3)4)19-12-17(10-11-18(19)23)26-14-16-8-6-5-7-9-16/h5-12,15,20H,13-14H2,1-4H3/t15-,20-/m1/s1
InChIKeyKGTMTKNXVNKRBW-FOIQADDNSA-N
XLogP5.40
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate (CID 102053748) is tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate is C[C@H]1O[C@@H]1CN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)ccc1I.
What is the InChIKey of tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate?
The InChIKey is KGTMTKNXVNKRBW-FOIQADDNSA-N. The full InChI is InChI=1S/C22H26INO4/c1-15-20(27-15)13-24(21(25)28-22(2,3)4)19-12-17(10-11-18(19)23)26-14-16-8-6-5-7-9-16/h5-12,15,20H,13-14H2,1-4H3/t15-,20-/m1/s1.
What are the key properties of tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate?
tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate has a molecular weight of 495.36 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate is sourced from PubChem (CID 102053748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).