(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

C20H24F4N2O4 — CID 155146624

IUPAC(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)OC(=O)N(C[C@@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F4N2O4/c1-12(2)30-18(29)26(11-14-4-3-9-25(14)17(27)28)19(7-8-19)13-5-6-16(21)15(10-13)20(22,23)24/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyQGPACRQDKQNSTB-AWEZNQCLSA-N
MW432.41 g/mol
LogP4.82
Rot. Bonds5

About (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155146624) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID155146624
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)OC(=O)N(C[C@@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F4N2O4/c1-12(2)30-18(29)26(11-14-4-3-9-25(14)17(27)28)19(7-8-19)13-5-6-16(21)15(10-13)20(22,23)24/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyQGPACRQDKQNSTB-AWEZNQCLSA-N
XLogP4.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (CID 155146624) is (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is CC(C)OC(=O)N(C[C@@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QGPACRQDKQNSTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24F4N2O4/c1-12(2)30-18(29)26(11-14-4-3-9-25(14)17(27)28)19(7-8-19)13-5-6-16(21)15(10-13)20(22,23)24/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 432.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155146624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).