1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H20F3NO3 — CID 65213674

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC2(O)CCCCC2)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)12(10(18)19)6-7-17(9-12)8-11(20)4-2-1-3-5-11/h20H,1-9H2,(H,18,19)
InChIKeyUYXWNRVWPIHCNB-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.02
Rot. Bonds3

About 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65213674) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65213674
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC2(O)CCCCC2)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)12(10(18)19)6-7-17(9-12)8-11(20)4-2-1-3-5-11/h20H,1-9H2,(H,18,19)
InChIKeyUYXWNRVWPIHCNB-UHFFFAOYSA-N
XLogP2.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
3-ethyl-1-[(1-hydroxycyclohexyl)methyl]pyrrolidine-3-carboxylic acid
CID 65213623
1-[(3,3-dimethylpyrrolidin-1-yl)methyl]cyclopentan-1-ol
CID 115825265
1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114473180
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-[2-(1-methylpiperidin-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709629
2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]acetic acid
CID 65213418
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709828
1-(azetidin-1-ylmethyl)cyclohexan-1-ol
CID 84731810

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65213674) is 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CC2(O)CCCCC2)C1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UYXWNRVWPIHCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)12(10(18)19)6-7-17(9-12)8-11(20)4-2-1-3-5-11/h20H,1-9H2,(H,18,19).
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65213674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).