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

C14H17F3N2O2 — CID 69058713

IUPAC2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)8-19(9-13(20)21)11-5-6-18-7-11/h1-4,11,18H,5-9H2,(H,20,21)/t11-/m0/s1
InChIKeyYMOXPVKSJRAKDE-NSHDSACASA-N
MW302.30 g/mol
LogP1.95
Rot. Bonds5

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

2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 69058713) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID69058713
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)8-19(9-13(20)21)11-5-6-18-7-11/h1-4,11,18H,5-9H2,(H,20,21)/t11-/m0/s1
InChIKeyYMOXPVKSJRAKDE-NSHDSACASA-N
XLogP1.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 69058713) is 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is YMOXPVKSJRAKDE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)8-19(9-13(20)21)11-5-6-18-7-11/h1-4,11,18H,5-9H2,(H,20,21)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 302.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69058713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).