(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H17F3N2O4 — CID 122003135

IUPAC(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCc2cc3ccccc3o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)13-9-22(8-12(13)15(23)24)16(25)21-6-5-11-7-10-3-1-2-4-14(10)26-11/h1-4,7,12-13H,5-6,8-9H2,(H,21,25)(H,23,24)/t12-,13-/m1/s1
InChIKeyPSCXAQRVMBBWEW-CHWSQXEVSA-N
MW370.33 g/mol
LogP2.88
Rot. Bonds4

About (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122003135) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122003135
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCc2cc3ccccc3o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)13-9-22(8-12(13)15(23)24)16(25)21-6-5-11-7-10-3-1-2-4-14(10)26-11/h1-4,7,12-13H,5-6,8-9H2,(H,21,25)(H,23,24)/t12-,13-/m1/s1
InChIKeyPSCXAQRVMBBWEW-CHWSQXEVSA-N
XLogP2.88
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122003126
N-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154758945
(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014593
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122013698
N-[2-(1-benzofuran-2-yl)ethyl]-4-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
CID 126785553
N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119160770
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid
CID 167772979
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
N-[2-(1-benzofuran-2-yl)ethyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 127902707

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122003135) is (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCc2cc3ccccc3o2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PSCXAQRVMBBWEW-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c18-17(19,20)13-9-22(8-12(13)15(23)24)16(25)21-6-5-11-7-10-3-1-2-4-14(10)26-11/h1-4,7,12-13H,5-6,8-9H2,(H,21,25)(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).