(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C16H18F3NO5 — CID 125153738

IUPAC(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)C[C@@H]1CCOC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO5/c17-16(18,19)25-12-3-1-11(2-4-12)13(8-15(22)23)20-14(21)7-10-5-6-24-9-10/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23)/t10-,13+/m0/s1
InChIKeyWHAYBHGUFMSGMM-GXFFZTMASA-N
MW361.32 g/mol
LogP2.64
Rot. Bonds7

About (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 125153738) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID125153738
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)C[C@@H]1CCOC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO5/c17-16(18,19)25-12-3-1-11(2-4-12)13(8-15(22)23)20-14(21)7-10-5-6-24-9-10/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23)/t10-,13+/m0/s1
InChIKeyWHAYBHGUFMSGMM-GXFFZTMASA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 125153738) is (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@@H](NC(=O)C[C@@H]1CCOC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is WHAYBHGUFMSGMM-GXFFZTMASA-N. The full InChI is InChI=1S/C16H18F3NO5/c17-16(18,19)25-12-3-1-11(2-4-12)13(8-15(22)23)20-14(21)7-10-5-6-24-9-10/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23)/t10-,13+/m0/s1.
What are the key properties of (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 361.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 125153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).