(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C17H20ClF3N2O4 — CID 120953759

IUPAC(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H19F3N2O4.ClH/c18-17(19,20)13-8-22(7-12(13)16(24)25)9-15(23)21-6-11-5-10-3-1-2-4-14(10)26-11;/h1-4,11-13H,5-9H2,(H,21,23)(H,24,25);1H/t11?,12-,13-;/m1./s1
InChIKeyAZIBGGCZBDHRKV-OELQWNMESA-N
MW408.80 g/mol
LogP1.72
Rot. Bonds5

About (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953759) has the molecular formula C17H20ClF3N2O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953759
Molecular FormulaC17H20ClF3N2O4
Molecular Weight408.80 g/mol
Exact Mass408.11
IUPAC Name(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H19F3N2O4.ClH/c18-17(19,20)13-8-22(7-12(13)16(24)25)9-15(23)21-6-11-5-10-3-1-2-4-14(10)26-11;/h1-4,11-13H,5-9H2,(H,21,23)(H,24,25);1H/t11?,12-,13-;/m1./s1
InChIKeyAZIBGGCZBDHRKV-OELQWNMESA-N
XLogP1.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 120760377
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 87012320
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924277
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124703360
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 35676181
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(prop-2-enylamino)acetamide
CID 79279793
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953759) is (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCC1Cc2ccccc2O1.
What is the InChIKey of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is AZIBGGCZBDHRKV-OELQWNMESA-N. The full InChI is InChI=1S/C17H19F3N2O4.ClH/c18-17(19,20)13-8-22(7-12(13)16(24)25)9-15(23)21-6-11-5-10-3-1-2-4-14(10)26-11;/h1-4,11-13H,5-9H2,(H,21,23)(H,24,25);1H/t11?,12-,13-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 408.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).