methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C8H13NO3 — CID 102339696

IUPACmethyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)C12CCCN1COC2
InChIInChI=1S/C8H13NO3/c1-11-7(10)8-3-2-4-9(8)6-12-5-8/h2-6H2,1H3
InChIKeyWMTJCPKBSSRVQG-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.02
Rot. Bonds1

About methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 102339696) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID102339696
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)C12CCCN1COC2
InChIInChI=1S/C8H13NO3/c1-11-7(10)8-3-2-4-9(8)6-12-5-8/h2-6H2,1H3
InChIKeyWMTJCPKBSSRVQG-UHFFFAOYSA-N
XLogP-0.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

Methyl hexahydro-1H-pyrrolizine-7a-carboxylate
CID 394149
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
3-(tert-Butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 12860590
(3S,7aR)-3-(tert-butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 10866985
(3R,7AS)-3-(Tert-butyl)tetrahydropyrrolo[1,2-C]oxazol-1(3H)-one
CID 11052295
(3R,7aS)-Tetrahydro-7a-methyl-3-(trichloromethyl)-1H,3H-pyrrolo(1,2-c)oxazol-1-one
CID 59428108
Methyl 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 146026783
methyl (2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 154809687
Methyl (2R)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 155629976
methyl (2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 155904700
methyl (2S,7aR)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 165124290
Methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 166638381

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 102339696) is methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)C12CCCN1COC2.
What is the InChIKey of methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is WMTJCPKBSSRVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-7(10)8-3-2-4-9(8)6-12-5-8/h2-6H2,1H3.
What are the key properties of methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 102339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).