tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate

C26H31NO6 — CID 102161604

IUPACtert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCOc1cccc([C@@]2(CCOCc3ccccc3)[C@@H]3COC(=O)[C@@]32NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31NO6/c1-24(2,3)33-23(29)27-26-21(17-32-22(26)28)25(26,19-11-8-12-20(15-19)30-4)13-14-31-16-18-9-6-5-7-10-18/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,27,29)/t21-,25-,26-/m0/s1
InChIKeyZRRIINNXIHYEGL-MZBJOSPHSA-N
MW453.54 g/mol
LogP3.99
Rot. Bonds8

About tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate

tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate (PubChem CID 102161604) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate
PubChem CID102161604
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCOc1cccc([C@@]2(CCOCc3ccccc3)[C@@H]3COC(=O)[C@@]32NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31NO6/c1-24(2,3)33-23(29)27-26-21(17-32-22(26)28)25(26,19-11-8-12-20(15-19)30-4)13-14-31-16-18-9-6-5-7-10-18/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,27,29)/t21-,25-,26-/m0/s1
InChIKeyZRRIINNXIHYEGL-MZBJOSPHSA-N
XLogP3.99
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate with MolForge

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Related Compounds

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CID 102223717
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
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CID 91254054
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tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
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CID 71077122
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]cyclobutyl]carbamate
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1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate (CID 102161604) is tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate is COc1cccc([C@@]2(CCOCc3ccccc3)[C@@H]3COC(=O)[C@@]32NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate?
The InChIKey is ZRRIINNXIHYEGL-MZBJOSPHSA-N. The full InChI is InChI=1S/C26H31NO6/c1-24(2,3)33-23(29)27-26-21(17-32-22(26)28)25(26,19-11-8-12-20(15-19)30-4)13-14-31-16-18-9-6-5-7-10-18/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,27,29)/t21-,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate?
tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate is sourced from PubChem (CID 102161604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).