(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H16F3NO3 — CID 120949149

IUPAC(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cccc3ccccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyKGANLTVILCUPNE-HUUCEWRRSA-N
MW351.32 g/mol
LogP3.10
Rot. Bonds3

About (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949149) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949149
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cccc3ccccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyKGANLTVILCUPNE-HUUCEWRRSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949149) is (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2cccc3ccccc23)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KGANLTVILCUPNE-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10H2,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).