2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid

C18H20F3NO5 — CID 125151976

IUPAC2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F)C1CCOCC1
InChIInChI=1S/C18H20F3NO5/c19-18(20,21)27-15-4-2-1-3-12(15)13-9-14(13)17(25)22(10-16(23)24)11-5-7-26-8-6-11/h1-4,11,13-14H,5-10H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyMJVTXIDMEZMDCM-ZIAGYGMSSA-N
MW387.35 g/mol
LogP2.78
Rot. Bonds6

About 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid

2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid (PubChem CID 125151976) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
PubChem CID125151976
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F)C1CCOCC1
InChIInChI=1S/C18H20F3NO5/c19-18(20,21)27-15-4-2-1-3-12(15)13-9-14(13)17(25)22(10-16(23)24)11-5-7-26-8-6-11/h1-4,11,13-14H,5-10H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyMJVTXIDMEZMDCM-ZIAGYGMSSA-N
XLogP2.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid (CID 125151976) is 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid is O=C(O)CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F)C1CCOCC1.
What is the InChIKey of 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid?
The InChIKey is MJVTXIDMEZMDCM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20F3NO5/c19-18(20,21)27-15-4-2-1-3-12(15)13-9-14(13)17(25)22(10-16(23)24)11-5-7-26-8-6-11/h1-4,11,13-14H,5-10H2,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid?
2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid has a molecular weight of 387.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid is sourced from PubChem (CID 125151976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).