4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C16H17F3N2O5 — CID 122020420

IUPAC4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)C1(C(F)(F)F)CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H17F3N2O5/c1-26-13(24)15(16(17,18)19)6-7-21(9-15)14(25)20-8-10-2-4-11(5-3-10)12(22)23/h2-5H,6-9H2,1H3,(H,20,25)(H,22,23)
InChIKeyVTPRQAVZQFEITR-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.02
Rot. Bonds4

About 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020420) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020420
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Name4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)C1(C(F)(F)F)CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H17F3N2O5/c1-26-13(24)15(16(17,18)19)6-7-21(9-15)14(25)20-8-10-2-4-11(5-3-10)12(22)23/h2-5H,6-9H2,1H3,(H,20,25)(H,22,23)
InChIKeyVTPRQAVZQFEITR-UHFFFAOYSA-N
XLogP2.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
CID 122020140
(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
CID 72873328
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
(4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
CID 133125563
4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
CID 122020091
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020420) is 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is COC(=O)C1(C(F)(F)F)CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VTPRQAVZQFEITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c1-26-13(24)15(16(17,18)19)6-7-21(9-15)14(25)20-8-10-2-4-11(5-3-10)12(22)23/h2-5H,6-9H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 374.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).