methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate

C15H22N2O6 — CID 11131204

IUPACmethyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(20)17-12-9-6-5-8(22-9)11(12)13(19)16-7-10(18)21-4/h5-6,8-9,11-12H,7H2,1-4H3,(H,16,19)(H,17,20)/t8-,9+,11-,12+/m0/s1
InChIKeyHGEHBQGCPURVKW-BSJXLVFVSA-N
MW326.35 g/mol
LogP0.12
Rot. Bonds4

About methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate

methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate (PubChem CID 11131204) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate
PubChem CID11131204
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(20)17-12-9-6-5-8(22-9)11(12)13(19)16-7-10(18)21-4/h5-6,8-9,11-12H,7H2,1-4H3,(H,16,19)(H,17,20)/t8-,9+,11-,12+/m0/s1
InChIKeyHGEHBQGCPURVKW-BSJXLVFVSA-N
XLogP0.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
CID 10847582
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
3-[(Tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039348
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
(1S,4R)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 138111850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate (CID 11131204) is methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate?
The InChIKey is HGEHBQGCPURVKW-BSJXLVFVSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-14(20)17-12-9-6-5-8(22-9)11(12)13(19)16-7-10(18)21-4/h5-6,8-9,11-12H,7H2,1-4H3,(H,16,19)(H,17,20)/t8-,9+,11-,12+/m0/s1.
What are the key properties of methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate?
methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate has a molecular weight of 326.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]acetate is sourced from PubChem (CID 11131204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).