(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H21F3N2O3 — CID 120954090

IUPAC(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ncc(C(C)(C)C)o1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21F3N2O3/c1-8(12-19-5-11(23-12)14(2,3)4)20-6-9(13(21)22)10(7-20)15(16,17)18/h5,8-10H,6-7H2,1-4H3,(H,21,22)/t8?,9-,10-/m1/s1
InChIKeyPTESWZPKMGTFST-VXRWAFEHSA-N
MW334.34 g/mol
LogP3.23
Rot. Bonds3

About (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954090) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954090
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ncc(C(C)(C)C)o1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21F3N2O3/c1-8(12-19-5-11(23-12)14(2,3)4)20-6-9(13(21)22)10(7-20)15(16,17)18/h5,8-10H,6-7H2,1-4H3,(H,21,22)/t8?,9-,10-/m1/s1
InChIKeyPTESWZPKMGTFST-VXRWAFEHSA-N
XLogP3.23
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954090) is (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1ncc(C(C)(C)C)o1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PTESWZPKMGTFST-VXRWAFEHSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-8(12-19-5-11(23-12)14(2,3)4)20-6-9(13(21)22)10(7-20)15(16,17)18/h5,8-10H,6-7H2,1-4H3,(H,21,22)/t8?,9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).