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

C13H17F3N2O3 — CID 170758949

IUPACmethyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCOC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C13H17F3N2O3/c1-21-9(19)8-4-17-5-11(8)6-18(7-11)10(20)12(2-3-12)13(14,15)16/h8,17H,2-7H2,1H3/t8-/m0/s1
InChIKeyRBEOLPGEYRJGPQ-QMMMGPOBSA-N
MW306.28 g/mol
LogP0.55
Rot. Bonds2

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

methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 170758949) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID170758949
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Namemethyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCOC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C13H17F3N2O3/c1-21-9(19)8-4-17-5-11(8)6-18(7-11)10(20)12(2-3-12)13(14,15)16/h8,17H,2-7H2,1H3/t8-/m0/s1
InChIKeyRBEOLPGEYRJGPQ-QMMMGPOBSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 170758949) is methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is COC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is RBEOLPGEYRJGPQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-21-9(19)8-4-17-5-11(8)6-18(7-11)10(20)12(2-3-12)13(14,15)16/h8,17H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 170758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).