(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H14F3N3O2 — CID 136588245

IUPAC(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(C3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-5-19(4-8(9)12(20)21)11-3-10(7-1-2-7)17-6-18-11/h3,6-9H,1-2,4-5H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyMOVOPFVFOIRBPG-RKDXNWHRSA-N
MW301.27 g/mol
LogP2.05
Rot. Bonds3

About (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136588245) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136588245
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(C3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-5-19(4-8(9)12(20)21)11-3-10(7-1-2-7)17-6-18-11/h3,6-9H,1-2,4-5H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyMOVOPFVFOIRBPG-RKDXNWHRSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-Cyclopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 91623620
(4R)-2-(6-cyclopropylpyrimidin-4-yl)-2-azaspiro[4.5]decane-4-carboxylic acid
CID 129524488
(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 164632400
(3R,4R)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 164634081
1-[4-Cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 19616706
1-[4-Cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 19621465
1-(6-Methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226893
1-(4,6-Dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709448
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710533
1-(6-Propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710534
1-(6-Propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710712
1-(6-Ethylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710713

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136588245) is (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(C3CC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MOVOPFVFOIRBPG-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-5-19(4-8(9)12(20)21)11-3-10(7-1-2-7)17-6-18-11/h3,6-9H,1-2,4-5H2,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136588245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).