methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C9H13NO3 — CID 137407928

IUPACmethyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(CC2CC2)=NO1
InChIInChI=1S/C9H13NO3/c1-12-9(11)8-5-7(10-13-8)4-6-2-3-6/h6,8H,2-5H2,1H3
InChIKeyPJZZZDVUHREBQX-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 137407928) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID137407928
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(CC2CC2)=NO1
InChIInChI=1S/C9H13NO3/c1-12-9(11)8-5-7(10-13-8)4-6-2-3-6/h6,8H,2-5H2,1H3
InChIKeyPJZZZDVUHREBQX-UHFFFAOYSA-N
XLogP1.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 137407928) is methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(CC2CC2)=NO1.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is PJZZZDVUHREBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-12-9(11)8-5-7(10-13-8)4-6-2-3-6/h6,8H,2-5H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 137407928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).