(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H22F3N3O5 — CID 122010776

IUPAC(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OCc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)no1
InChIInChI=1S/C16H22F3N3O5/c1-15(2,3)26-8-10-4-9(21-27-10)5-20-14(25)22-6-11(13(23)24)12(7-22)16(17,18)19/h4,11-12H,5-8H2,1-3H3,(H,20,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyWPLSLMFCRPRBAU-VXGBXAGGSA-N
MW393.36 g/mol
LogP2.39
Rot. Bonds5

About (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122010776) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122010776
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Name(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OCc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)no1
InChIInChI=1S/C16H22F3N3O5/c1-15(2,3)26-8-10-4-9(21-27-10)5-20-14(25)22-6-11(13(23)24)12(7-22)16(17,18)19/h4,11-12H,5-8H2,1-3H3,(H,20,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyWPLSLMFCRPRBAU-VXGBXAGGSA-N
XLogP2.39
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.39
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-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122010776) is (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OCc1cc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)no1.
What is the InChIKey of (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WPLSLMFCRPRBAU-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22F3N3O5/c1-15(2,3)26-8-10-4-9(21-27-10)5-20-14(25)22-6-11(13(23)24)12(7-22)16(17,18)19/h4,11-12H,5-8H2,1-3H3,(H,20,25)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 393.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).