(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO3 — CID 125427341

IUPAC(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C[C@H]2CNC[C@@]2(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-11-4-2-3-9(6-11)5-10-7-18-8-13(10,12(19)20)14(15,16)17/h2-4,6,10,18H,5,7-8H2,1H3,(H,19,20)/t10-,13+/m0/s1
InChIKeyXQMDNYAKHUYLFO-GXFFZTMASA-N
MW303.28 g/mol
LogP2.09
Rot. Bonds4

About (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 125427341) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID125427341
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C[C@H]2CNC[C@@]2(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-11-4-2-3-9(6-11)5-10-7-18-8-13(10,12(19)20)14(15,16)17/h2-4,6,10,18H,5,7-8H2,1H3,(H,19,20)/t10-,13+/m0/s1
InChIKeyXQMDNYAKHUYLFO-GXFFZTMASA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 43596031
3-(3-methoxyphenyl)-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
CID 95479218
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-[(3-methoxyphenyl)methyl]-5,5-dimethyl-1,3-oxazolidine
CID 117229006
3-[(3-methoxyphenyl)methyl]piperidin-4-amine
CID 84787596
2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidine
CID 106778535
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656
1-(3-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylmethanesulfonamide
CID 119978714
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155839772
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 125427341) is (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cccc(C[C@H]2CNC[C@@]2(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XQMDNYAKHUYLFO-GXFFZTMASA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-21-11-4-2-3-9(6-11)5-10-7-18-8-13(10,12(19)20)14(15,16)17/h2-4,6,10,18H,5,7-8H2,1H3,(H,19,20)/t10-,13+/m0/s1.
What are the key properties of (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125427341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).