(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O5 — CID 122010071

IUPAC(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOC1
InChIInChI=1S/C13H19F3N2O5/c1-22-12(2-3-23-7-12)6-17-11(21)18-4-8(10(19)20)9(5-18)13(14,15)16/h8-9H,2-7H2,1H3,(H,17,21)(H,19,20)/t8-,9-,12?/m1/s1
InChIKeyHFFITGIDGJLYBU-LSLJNABFSA-N
MW340.30 g/mol
LogP0.70
Rot. Bonds4

About (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122010071) has the molecular formula C13H19F3N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122010071
Molecular FormulaC13H19F3N2O5
Molecular Weight340.30 g/mol
Exact Mass340.12
IUPAC Name(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOC1
InChIInChI=1S/C13H19F3N2O5/c1-22-12(2-3-23-7-12)6-17-11(21)18-4-8(10(19)20)9(5-18)13(14,15)16/h8-9H,2-7H2,1H3,(H,17,21)(H,19,20)/t8-,9-,12?/m1/s1
InChIKeyHFFITGIDGJLYBU-LSLJNABFSA-N
XLogP0.70
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122010071) is (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CCOC1.
What is the InChIKey of (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HFFITGIDGJLYBU-LSLJNABFSA-N. The full InChI is InChI=1S/C13H19F3N2O5/c1-22-12(2-3-23-7-12)6-17-11(21)18-4-8(10(19)20)9(5-18)13(14,15)16/h8-9H,2-7H2,1H3,(H,17,21)(H,19,20)/t8-,9-,12?/m1/s1.
What are the key properties of (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).