ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

C14H21F3N2O2 — CID 174316760

IUPACethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CNCC12CN(CC1(C(F)(F)F)CC1)C2
InChIInChI=1S/C14H21F3N2O2/c1-2-21-11(20)10-5-18-6-12(10)7-19(8-12)9-13(3-4-13)14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyJIITVWLHWKYCLD-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 174316760) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID174316760
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CNCC12CN(CC1(C(F)(F)F)CC1)C2
InChIInChI=1S/C14H21F3N2O2/c1-2-21-11(20)10-5-18-6-12(10)7-19(8-12)9-13(3-4-13)14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyJIITVWLHWKYCLD-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 174316760) is ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is CCOC(=O)C1CNCC12CN(CC1(C(F)(F)F)CC1)C2.
What is the InChIKey of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is JIITVWLHWKYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-2-21-11(20)10-5-18-6-12(10)7-19(8-12)9-13(3-4-13)14(15,16)17/h10,18H,2-9H2,1H3.
What are the key properties of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 174316760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).