tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate

C31H43NO8 — CID 134941327

IUPACtert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate
SMILESCOc1ccc(COC[C@@]2([C@@H](C)Oc3ccc([C@@H](COC4CCCCO4)NC(=O)OC(C)(C)C)cc3)CO2)cc1
InChIInChI=1S/C31H43NO8/c1-22(31(21-38-31)20-35-18-23-9-13-25(34-5)14-10-23)39-26-15-11-24(12-16-26)27(32-29(33)40-30(2,3)4)19-37-28-8-6-7-17-36-28/h9-16,22,27-28H,6-8,17-21H2,1-5H3,(H,32,33)/t22-,27-,28?,31+/m1/s1
InChIKeyMTBIIYHFRXNQNO-WYPWLYFUSA-N
MW557.68 g/mol
LogP5.56
Rot. Bonds13

About tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate (PubChem CID 134941327) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate
PubChem CID134941327
Molecular FormulaC31H43NO8
Molecular Weight557.68 g/mol
Exact Mass557.30
IUPAC Nametert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate
SMILESCOc1ccc(COC[C@@]2([C@@H](C)Oc3ccc([C@@H](COC4CCCCO4)NC(=O)OC(C)(C)C)cc3)CO2)cc1
InChIInChI=1S/C31H43NO8/c1-22(31(21-38-31)20-35-18-23-9-13-25(34-5)14-10-23)39-26-15-11-24(12-16-26)27(32-29(33)40-30(2,3)4)19-37-28-8-6-7-17-36-28/h9-16,22,27-28H,6-8,17-21H2,1-5H3,(H,32,33)/t22-,27-,28?,31+/m1/s1
InChIKeyMTBIIYHFRXNQNO-WYPWLYFUSA-N
XLogP5.56
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate with MolForge

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Related Compounds

ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
CID 24879559
2-[1-[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 59389171
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
CID 68619436
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
methyl (Z)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-(oxan-2-yloxy)but-2-enoate
CID 10992130
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
CID 11123815
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
CID 11144370
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(4-propan-2-yloxyphenyl)ethyl]carbamate
CID 125497734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate (CID 134941327) is tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate is COc1ccc(COC[C@@]2([C@@H](C)Oc3ccc([C@@H](COC4CCCCO4)NC(=O)OC(C)(C)C)cc3)CO2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The InChIKey is MTBIIYHFRXNQNO-WYPWLYFUSA-N. The full InChI is InChI=1S/C31H43NO8/c1-22(31(21-38-31)20-35-18-23-9-13-25(34-5)14-10-23)39-26-15-11-24(12-16-26)27(32-29(33)40-30(2,3)4)19-37-28-8-6-7-17-36-28/h9-16,22,27-28H,6-8,17-21H2,1-5H3,(H,32,33)/t22-,27-,28?,31+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate has a molecular weight of 557.68 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 134941327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).