(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C13H14F3N3O2 — CID 86283157

IUPAC(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1C1CC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-8(7-1-2-7)9(6-19)11(20)21/h3-4,7-9H,1-2,5-6H2,(H,20,21)/t8-,9+/m0/s1
InChIKeyMTMLVCOOICOUDF-DTWKUNHWSA-N
MW301.27 g/mol
LogP2.04
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 86283157) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID86283157
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1C1CC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-8(7-1-2-7)9(6-19)11(20)21/h3-4,7-9H,1-2,5-6H2,(H,20,21)/t8-,9+/m0/s1
InChIKeyMTMLVCOOICOUDF-DTWKUNHWSA-N
XLogP2.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 86283157) is (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is MTMLVCOOICOUDF-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-8(7-1-2-7)9(6-19)11(20)21/h3-4,7-9H,1-2,5-6H2,(H,20,21)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).