(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C20H28F3NO3 — CID 70963749

IUPAC(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CCC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-12-27-18-10-9-15(13-16(18)20(21,22)23)14-24-11-7-8-17(24)19(25)26/h9-10,13,17H,2-8,11-12,14H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyLNMZABYLFZCKQP-QGZVFWFLSA-N
MW387.44 g/mol
LogP5.10
Rot. Bonds10

About (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 70963749) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID70963749
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CCC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-12-27-18-10-9-15(13-16(18)20(21,22)23)14-24-11-7-8-17(24)19(25)26/h9-10,13,17H,2-8,11-12,14H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyLNMZABYLFZCKQP-QGZVFWFLSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 18678296
(S)-1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44342007
US9872852, Example 53
CID 117941755
Benzyl 1-acetyl-2-(4-methoxy-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884701
{[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzyl]-ethyl-amino}-acetic acid
CID 58293943
(S)-1-[3-(4',5'-difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzyl]-5-oxo-pyrrolidine-2-carboxylic acid
CID 58293945
1-[4-Methoxy-3-(trifluoromethyl)benzoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 49789962
1-[4-[2-(2-Phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid
CID 14623717
US9872852, Example 73
CID 117941504
US9872852, Example 86
CID 117941660
US9872852, Example 56
CID 117941747
US9872852, Example 19
CID 117941754

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 70963749) is (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(CN2CCC[C@@H]2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LNMZABYLFZCKQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-2-3-4-5-6-12-27-18-10-9-15(13-16(18)20(21,22)23)14-24-11-7-8-17(24)19(25)26/h9-10,13,17H,2-8,11-12,14H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-heptoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).