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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Related Compounds

2-[butan-2-yl-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119954652
3-[methyl-[(1R,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686663
3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686690
2-[cyclopropyl-[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]acetic acid
CID 124703141
N-(1-aminopropan-2-yl)-N-methyl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119581655
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 111596715
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 120884853
2-methyl-5-[[methyl-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 119221844
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124702918
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041

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).