(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C18H21F4NO4 — CID 66845563

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](C(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-8-4-5-13(23)14(15(24)25)10-6-7-11(12(19)9-10)18(20,21)22/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyUAWQOFRUDHCXQT-KBPBESRZSA-N
MW391.36 g/mol
LogP4.41
Rot. Bonds3

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 66845563) has the molecular formula C18H21F4NO4 and a molecular weight of 391.36 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID66845563
Molecular FormulaC18H21F4NO4
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](C(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-8-4-5-13(23)14(15(24)25)10-6-7-11(12(19)9-10)18(20,21)22/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyUAWQOFRUDHCXQT-KBPBESRZSA-N
XLogP4.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 66845563) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H](C(=O)O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is UAWQOFRUDHCXQT-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21F4NO4/c1-17(2,3)27-16(26)23-8-4-5-13(23)14(15(24)25)10-6-7-11(12(19)9-10)18(20,21)22/h6-7,9,13-14H,4-5,8H2,1-3H3,(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 391.36 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 66845563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).