(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C11H16F3NO4 — CID 124676266

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-6(8(16)17)4-5-7(15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m0/s1
InChIKeyHTWYRHWSBFSGNX-NKWVEPMBSA-N
MW283.25 g/mol
LogP2.40
Rot. Bonds1

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 124676266) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID124676266
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-6(8(16)17)4-5-7(15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m0/s1
InChIKeyHTWYRHWSBFSGNX-NKWVEPMBSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 124676266) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(F)(F)F.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HTWYRHWSBFSGNX-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-6(8(16)17)4-5-7(15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m0/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124676266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).