[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate

C15H19F3N2O2 — CID 90905789

IUPAC[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate
SMILESCCC(=O)ON(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C15H19F3N2O2/c1-2-14(21)22-20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyDGDBPGCHINDXDT-LBPRGKRZSA-N
MW316.32 g/mol
LogP2.74
Rot. Bonds5

About [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate

[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate (PubChem CID 90905789) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate.

Molecular Properties

Compound Name[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate
PubChem CID90905789
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate
SMILESCCC(=O)ON(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C15H19F3N2O2/c1-2-14(21)22-20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyDGDBPGCHINDXDT-LBPRGKRZSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate?
The IUPAC name of [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate (CID 90905789) is [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate.
What is the SMILES notation for [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate?
The canonical SMILES for [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate is CCC(=O)ON(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate?
The InChIKey is DGDBPGCHINDXDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-2-14(21)22-20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1.
What are the key properties of [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate?
[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate has a molecular weight of 316.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino] propanoate is sourced from PubChem (CID 90905789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).