methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate

C18H21F4NO5 — CID 95784977

IUPACmethyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1
InChIInChI=1S/C18H21F4NO5/c1-26-14-9-12(3-5-13(14)28-11-18(20,21)22)4-6-15(24)23-8-7-17(19,10-23)16(25)27-2/h3,5,9H,4,6-8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyTXPITYKDIUNHCA-KRWDZBQOSA-N
MW407.36 g/mol
LogP2.68
Rot. Bonds7

About methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate (PubChem CID 95784977) has the molecular formula C18H21F4NO5 and a molecular weight of 407.36 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
PubChem CID95784977
Molecular FormulaC18H21F4NO5
Molecular Weight407.36 g/mol
Exact Mass407.14
IUPAC Namemethyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1
InChIInChI=1S/C18H21F4NO5/c1-26-14-9-12(3-5-13(14)28-11-18(20,21)22)4-6-15(24)23-8-7-17(19,10-23)16(25)27-2/h3,5,9H,4,6-8,10-11H2,1-2H3/t17-/m0/s1
InChIKeyTXPITYKDIUNHCA-KRWDZBQOSA-N
XLogP2.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 120659217
1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 119379360
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396765
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate (CID 95784977) is methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)CCc2ccc(OCC(F)(F)F)c(OC)c2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is TXPITYKDIUNHCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F4NO5/c1-26-14-9-12(3-5-13(14)28-11-18(20,21)22)4-6-15(24)23-8-7-17(19,10-23)16(25)27-2/h3,5,9H,4,6-8,10-11H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 407.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 95784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).