methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate

C12H19NO3 — CID 167088892

IUPACmethyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate
SMILESCCC(=O)NC1CC2(C1)CC(C(=O)OC)C2
InChIInChI=1S/C12H19NO3/c1-3-10(14)13-9-6-12(7-9)4-8(5-12)11(15)16-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyDBCHASMSEYFXIN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate

methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate (PubChem CID 167088892) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate
PubChem CID167088892
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate
SMILESCCC(=O)NC1CC2(C1)CC(C(=O)OC)C2
InChIInChI=1S/C12H19NO3/c1-3-10(14)13-9-6-12(7-9)4-8(5-12)11(15)16-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyDBCHASMSEYFXIN-UHFFFAOYSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate (CID 167088892) is methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate is CCC(=O)NC1CC2(C1)CC(C(=O)OC)C2.
What is the InChIKey of methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate?
The InChIKey is DBCHASMSEYFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-10(14)13-9-6-12(7-9)4-8(5-12)11(15)16-2/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate?
methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 167088892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).