methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C16H19NO5 — CID 14330860

IUPACmethyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)C1NC(=O)OCc1ccccc1
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)
InChIKeyIAASVAODUONOCQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 14330860) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID14330860
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)C1NC(=O)OCc1ccccc1
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)
InChIKeyIAASVAODUONOCQ-UHFFFAOYSA-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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Related Compounds

methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 170360633
methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 23661498
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 14330860) is methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(O2)C1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IAASVAODUONOCQ-UHFFFAOYSA-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).
What are the key properties of methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl 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 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 14330860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).