3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H21F3N2O4 — CID 122074053

IUPAC3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-3-8-26-13-5-4-11(17(18,19)20)9-12(13)21-15(25)22-7-6-16(2,10-22)14(23)24/h4-5,9H,3,6-8,10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyKQRAGTBXAMEDLH-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.82
Rot. Bonds5

About 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074053) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074053
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-3-8-26-13-5-4-11(17(18,19)20)9-12(13)21-15(25)22-7-6-16(2,10-22)14(23)24/h4-5,9H,3,6-8,10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyKQRAGTBXAMEDLH-UHFFFAOYSA-N
XLogP3.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
3-(hydroxymethyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 111442987
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 139022286
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
1-(2-methylpropanoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 30747986
(3R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431517
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074053) is 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CCCOc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KQRAGTBXAMEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-3-8-26-13-5-4-11(17(18,19)20)9-12(13)21-15(25)22-7-6-16(2,10-22)14(23)24/h4-5,9H,3,6-8,10H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).