(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H13F3N4O4 — CID 122092505

IUPAC(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc1
InChIInChI=1S/C12H13F3N4O4/c1-23-6-2-16-10(17-3-6)18-11(22)19-4-7(9(20)21)8(5-19)12(13,14)15/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,18,22)/t7-,8-/m1/s1
InChIKeyZGIRKSGXIMDSTC-HTQZYQBOSA-N
MW334.25 g/mol
LogP1.21
Rot. Bonds3

About (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122092505) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122092505
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc1
InChIInChI=1S/C12H13F3N4O4/c1-23-6-2-16-10(17-3-6)18-11(22)19-4-7(9(20)21)8(5-19)12(13,14)15/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,18,22)/t7-,8-/m1/s1
InChIKeyZGIRKSGXIMDSTC-HTQZYQBOSA-N
XLogP1.21
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122092505) is (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc1.
What is the InChIKey of (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGIRKSGXIMDSTC-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-23-6-2-16-10(17-3-6)18-11(22)19-4-7(9(20)21)8(5-19)12(13,14)15/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,18,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methoxypyrimidin-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122092505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).