2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid

C20H22F4N2O4 — CID 155146299

IUPAC2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1CN(C(=O)OC1CC1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F4N2O4/c21-16-6-3-12(10-15(16)20(22,23)24)19(7-8-19)26(18(29)30-14-4-5-14)11-13-2-1-9-25(13)17(27)28/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,27,28)
InChIKeyJLNNIECMNUQBKS-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.58
Rot. Bonds5

About 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid

2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155146299) has the molecular formula C20H22F4N2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID155146299
Molecular FormulaC20H22F4N2O4
Molecular Weight430.40 g/mol
Exact Mass430.15
IUPAC Name2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1CN(C(=O)OC1CC1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F4N2O4/c21-16-6-3-12(10-15(16)20(22,23)24)19(7-8-19)26(18(29)30-14-4-5-14)11-13-2-1-9-25(13)17(27)28/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,27,28)
InChIKeyJLNNIECMNUQBKS-UHFFFAOYSA-N
XLogP4.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 155146299) is 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1CN(C(=O)OC1CC1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JLNNIECMNUQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O4/c21-16-6-3-12(10-15(16)20(22,23)24)19(7-8-19)26(18(29)30-14-4-5-14)11-13-2-1-9-25(13)17(27)28/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,27,28).
What are the key properties of 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 430.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155146299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).