(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3N3O3 — CID 122016071

IUPAC(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1
InChIInChI=1S/C14H16F3N3O3/c1-8-4-9(2-3-18-8)5-19-13(23)20-6-10(12(21)22)11(7-20)14(15,16)17/h2-4,10-11H,5-7H2,1H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1
InChIKeyHBOKDNSRFOFJAH-GHMZBOCLSA-N
MW331.29 g/mol
LogP1.79
Rot. Bonds3

About (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122016071) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122016071
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1
InChIInChI=1S/C14H16F3N3O3/c1-8-4-9(2-3-18-8)5-19-13(23)20-6-10(12(21)22)11(7-20)14(15,16)17/h2-4,10-11H,5-7H2,1H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1
InChIKeyHBOKDNSRFOFJAH-GHMZBOCLSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122016071) is (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccn1.
What is the InChIKey of (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HBOKDNSRFOFJAH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-8-4-9(2-3-18-8)5-19-13(23)20-6-10(12(21)22)11(7-20)14(15,16)17/h2-4,10-11H,5-7H2,1H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).