tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate

C25H26INO4 — CID 51031114

IUPACtert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CO1)c1cc(OCc2ccccc2)c2ccccc2c1I
InChIInChI=1S/C25H26INO4/c1-25(2,3)31-24(28)27(14-18-16-29-18)21-13-22(30-15-17-9-5-4-6-10-17)19-11-7-8-12-20(19)23(21)26/h4-13,18H,14-16H2,1-3H3/t18-/m0/s1
InChIKeyKDHLWRIYHFJMAQ-SFHVURJKSA-N
MW531.39 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate

tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate (PubChem CID 51031114) has the molecular formula C25H26INO4 and a molecular weight of 531.39 g/mol. Its IUPAC name is tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
PubChem CID51031114
Molecular FormulaC25H26INO4
Molecular Weight531.39 g/mol
Exact Mass531.09
IUPAC Nametert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CO1)c1cc(OCc2ccccc2)c2ccccc2c1I
InChIInChI=1S/C25H26INO4/c1-25(2,3)31-24(28)27(14-18-16-29-18)21-13-22(30-15-17-9-5-4-6-10-17)19-11-7-8-12-20(19)23(21)26/h4-13,18H,14-16H2,1-3H3/t18-/m0/s1
InChIKeyKDHLWRIYHFJMAQ-SFHVURJKSA-N
XLogP6.16
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 56.16
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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Related Compounds

methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
CID 86757340
tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 10506753
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
CID 22053380
tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
CID 102053748
tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
CID 11465077
tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
CID 54095441
tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
CID 54337575
tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
CID 10673564
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
(1-iodo-4-phenylmethoxynaphthalen-2-yl) carbamate
CID 175264172
tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate
CID 102100683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate (CID 51031114) is tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@H]1CO1)c1cc(OCc2ccccc2)c2ccccc2c1I.
What is the InChIKey of tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate?
The InChIKey is KDHLWRIYHFJMAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26INO4/c1-25(2,3)31-24(28)27(14-18-16-29-18)21-13-22(30-15-17-9-5-4-6-10-17)19-11-7-8-12-20(19)23(21)26/h4-13,18H,14-16H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate?
tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate has a molecular weight of 531.39 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate is sourced from PubChem (CID 51031114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).