methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C14H22N2O5 — CID 163398407

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(CNC(=O)OC(C)(C)C)=NO2
InChIInChI=1S/C14H22N2O5/c1-13(2,3)20-12(18)15-8-10-9-6-5-7-14(9,21-16-10)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeyFABIZXKYSLIBSA-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.61
Rot. Bonds3

About methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 163398407) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID163398407
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(CNC(=O)OC(C)(C)C)=NO2
InChIInChI=1S/C14H22N2O5/c1-13(2,3)20-12(18)15-8-10-9-6-5-7-14(9,21-16-10)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeyFABIZXKYSLIBSA-UHFFFAOYSA-N
XLogP1.61
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

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Related Compounds

tert-butyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416240
ethyl 5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398742
2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662531
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416057
tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[3-(2-methoxycyclopentyl)imidazol-4-yl]methyl]carbamate
CID 114705588
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propyl-4H-1,2-oxazole-5-carboxylate
CID 163398619
methyl 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 67232469

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 163398407) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCCC1C(CNC(=O)OC(C)(C)C)=NO2.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is FABIZXKYSLIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,3)20-12(18)15-8-10-9-6-5-7-14(9,21-16-10)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,18).
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 163398407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).