(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 122064106

IUPAC(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H12F3N3O3/c1-20-8-2-3-15-10(16-8)17-4-6(9(18)19)7(5-17)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyLODHCMQSYUCQDU-RNFRBKRXSA-N
MW291.23 g/mol
LogP1.18
Rot. Bonds3

About (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064106) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064106
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H12F3N3O3/c1-20-8-2-3-15-10(16-8)17-4-6(9(18)19)7(5-17)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyLODHCMQSYUCQDU-RNFRBKRXSA-N
XLogP1.18
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064106) is (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LODHCMQSYUCQDU-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-20-8-2-3-15-10(16-8)17-4-6(9(18)19)7(5-17)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).