[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate

C15H19NO5 — CID 87401433

IUPAC[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
SMILESCOC(C(Cc1ccccc1)OC(N)=O)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C15H19NO5/c1-18-12(14-13-11(20-13)8-19-14)10(21-15(16)17)7-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3,(H2,16,17)/t10?,11-,12?,13-,14+/m0/s1
InChIKeyDIMQULXUVYGDRR-YCKYNJIMSA-N
MW293.32 g/mol
LogP0.87
Rot. Bonds6

About [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate

[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate (PubChem CID 87401433) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
PubChem CID87401433
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
SMILESCOC(C(Cc1ccccc1)OC(N)=O)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C15H19NO5/c1-18-12(14-13-11(20-13)8-19-14)10(21-15(16)17)7-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3,(H2,16,17)/t10?,11-,12?,13-,14+/m0/s1
InChIKeyDIMQULXUVYGDRR-YCKYNJIMSA-N
XLogP0.87
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate
CID 10862748
[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate
CID 134878643
[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 67440846
[(2S)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-methoxy-3-phenylpropyl] carbamate
CID 67440849
[(2R)-1-[(2S)-2,5-dihydrofuran-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 67440851
[(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 67442076
[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-methoxy-3-phenylpropyl] carbamate
CID 67442077
[1-(2,5-Dihydrofuran-2-yl)-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 67442078
[(2S)-1-[(2S)-2,5-dihydrofuran-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 67442079
[(1R)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 87401431
[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxy-3-phenylpropyl] carbamate
CID 87401432
[(2R)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 87401434

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate?
The IUPAC name of [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate (CID 87401433) is [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate?
The canonical SMILES for [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate is COC(C(Cc1ccccc1)OC(N)=O)[C@H]1OC[C@@H]2O[C@@H]21.
What is the InChIKey of [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate?
The InChIKey is DIMQULXUVYGDRR-YCKYNJIMSA-N. The full InChI is InChI=1S/C15H19NO5/c1-18-12(14-13-11(20-13)8-19-14)10(21-15(16)17)7-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3,(H2,16,17)/t10?,11-,12?,13-,14+/m0/s1.
What are the key properties of [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate?
[1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate has a molecular weight of 293.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate is sourced from PubChem (CID 87401433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).