1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H16F3NO4 — CID 122109235

IUPAC1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(Oc2ccccc2)CC1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)14(13(22)23)8-9-20(10-14)12(21)15(6-7-15)24-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,22,23)
InChIKeyLCBXVPADZMERHX-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.46
Rot. Bonds4

About 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122109235) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122109235
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(Oc2ccccc2)CC1
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)14(13(22)23)8-9-20(10-14)12(21)15(6-7-15)24-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,22,23)
InChIKeyLCBXVPADZMERHX-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122109235) is 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(Oc2ccccc2)CC1.
What is the InChIKey of 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LCBXVPADZMERHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)14(13(22)23)8-9-20(10-14)12(21)15(6-7-15)24-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,22,23).
What are the key properties of 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenoxycyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122109235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).