1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13ClF3NO3 — CID 65061313

IUPAC1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C13H13ClF3NO3/c14-9-5-8(1-2-10(9)19)6-18-4-3-12(7-18,11(20)21)13(15,16)17/h1-2,5,19H,3-4,6-7H2,(H,20,21)
InChIKeyUQODQJKWFIYOQU-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.88
Rot. Bonds3

About 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061313) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061313
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C13H13ClF3NO3/c14-9-5-8(1-2-10(9)19)6-18-4-3-12(7-18,11(20)21)13(15,16)17/h1-2,5,19H,3-4,6-7H2,(H,20,21)
InChIKeyUQODQJKWFIYOQU-UHFFFAOYSA-N
XLogP2.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83233578
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
2-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 113282904
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
2-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976790
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061313) is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ccc(O)c(Cl)c2)C1.
What is the InChIKey of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UQODQJKWFIYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-9-5-8(1-2-10(9)19)6-18-4-3-12(7-18,11(20)21)13(15,16)17/h1-2,5,19H,3-4,6-7H2,(H,20,21).
What are the key properties of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).