methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C16H19NO5 — CID 14330863

IUPACmethyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](NC(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H19NO5/c1-20-15(18)13-11-7-8-12(22-11)14(13)17-16(19)21-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,17,19)/t11-,12+,13+,14-/m1/s1
InChIKeyIAASVAODUONOCQ-ZOBORPQBSA-N
MW305.33 g/mol
LogP1.63
Rot. Bonds4

About methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 14330863) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID14330863
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](NC(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H19NO5/c1-20-15(18)13-11-7-8-12(22-11)14(13)17-16(19)21-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,17,19)/t11-,12+,13+,14-/m1/s1
InChIKeyIAASVAODUONOCQ-ZOBORPQBSA-N
XLogP1.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 14330863) is methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H](NC(=O)OCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IAASVAODUONOCQ-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-15(18)13-11-7-8-12(22-11)14(13)17-16(19)21-9-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,17,19)/t11-,12+,13+,14-/m1/s1.
What are the key properties of methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 14330863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).