(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid

C8H13F3N2O2 — CID 69079942

IUPAC(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NCCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)2-3-12-6-1-4-13(5-6)7(14)15/h6,12H,1-5H2,(H,14,15)/t6-/m0/s1
InChIKeyQELNXYRBXOSKOC-LURJTMIESA-N
MW226.20 g/mol
LogP1.28
Rot. Bonds3

About (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid

(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid (PubChem CID 69079942) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid
PubChem CID69079942
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NCCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)2-3-12-6-1-4-13(5-6)7(14)15/h6,12H,1-5H2,(H,14,15)/t6-/m0/s1
InChIKeyQELNXYRBXOSKOC-LURJTMIESA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid (CID 69079942) is (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NCCC(F)(F)F)C1.
What is the InChIKey of (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is QELNXYRBXOSKOC-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)2-3-12-6-1-4-13(5-6)7(14)15/h6,12H,1-5H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69079942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).