tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate

C14H25F2N2O2+ — CID 140791090

IUPACtert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](N)CCN1C[CH+]CC(F)(F)C1
InChIInChI=1S/C14H25F2N2O2/c1-13(2,3)20-12(19)9-11(17)5-8-18-7-4-6-14(15,16)10-18/h4,11H,5-10,17H2,1-3H3/q+1/t11-/m0/s1
InChIKeyOXSQMNGWKJBECL-NSHDSACASA-N
MW291.36 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate

tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate (PubChem CID 140791090) has the molecular formula C14H25F2N2O2+ and a molecular weight of 291.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate
PubChem CID140791090
Molecular FormulaC14H25F2N2O2+
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](N)CCN1C[CH+]CC(F)(F)C1
InChIInChI=1S/C14H25F2N2O2/c1-13(2,3)20-12(19)9-11(17)5-8-18-7-4-6-14(15,16)10-18/h4,11H,5-10,17H2,1-3H3/q+1/t11-/m0/s1
InChIKeyOXSQMNGWKJBECL-NSHDSACASA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate?
The IUPAC name of tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate (CID 140791090) is tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate is CC(C)(C)OC(=O)C[C@@H](N)CCN1C[CH+]CC(F)(F)C1.
What is the InChIKey of tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate?
The InChIKey is OXSQMNGWKJBECL-NSHDSACASA-N. The full InChI is InChI=1S/C14H25F2N2O2/c1-13(2,3)20-12(19)9-11(17)5-8-18-7-4-6-14(15,16)10-18/h4,11H,5-10,17H2,1-3H3/q+1/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate?
tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate has a molecular weight of 291.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-5-(5,5-difluoro-2,3,4,6-tetrahydropyridin-3-ylium-1-yl)pentanoate is sourced from PubChem (CID 140791090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).