methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate

C8H10N2O4 — CID 10608004

IUPACmethyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1C=C[C@H]2OC(=O)N[C@@H]12
InChIInChI=1S/C8H10N2O4/c1-13-7(11)9-4-2-3-5-6(4)10-8(12)14-5/h2-6H,1H3,(H,9,11)(H,10,12)/t4-,5-,6+/m1/s1
InChIKeyIWJHUEFEVONAQG-PBXRRBTRSA-N
MW198.18 g/mol
LogP-0.24
Rot. Bonds1

About methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate

methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate (PubChem CID 10608004) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate
PubChem CID10608004
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namemethyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1C=C[C@H]2OC(=O)N[C@@H]12
InChIInChI=1S/C8H10N2O4/c1-13-7(11)9-4-2-3-5-6(4)10-8(12)14-5/h2-6H,1H3,(H,9,11)(H,10,12)/t4-,5-,6+/m1/s1
InChIKeyIWJHUEFEVONAQG-PBXRRBTRSA-N
XLogP-0.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate?
The IUPAC name of methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate (CID 10608004) is methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate?
The canonical SMILES for methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate is COC(=O)N[C@@H]1C=C[C@H]2OC(=O)N[C@@H]12.
What is the InChIKey of methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate?
The InChIKey is IWJHUEFEVONAQG-PBXRRBTRSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-13-7(11)9-4-2-3-5-6(4)10-8(12)14-5/h2-6H,1H3,(H,9,11)(H,10,12)/t4-,5-,6+/m1/s1.
What are the key properties of methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate?
methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate has a molecular weight of 198.18 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]carbamate is sourced from PubChem (CID 10608004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).