(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H16F3NO4 — CID 122045627

IUPAC(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(Oc3ccccc3)o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)14-10-21(9-13(14)16(22)23)8-12-6-7-15(25-12)24-11-4-2-1-3-5-11/h1-7,13-14H,8-10H2,(H,22,23)/t13-,14-/m1/s1
InChIKeyQZTZRQALVOQIIV-ZIAGYGMSSA-N
MW355.31 g/mol
LogP3.77
Rot. Bonds5

About (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045627) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045627
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(Oc3ccccc3)o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)14-10-21(9-13(14)16(22)23)8-12-6-7-15(25-12)24-11-4-2-1-3-5-11/h1-7,13-14H,8-10H2,(H,22,23)/t13-,14-/m1/s1
InChIKeyQZTZRQALVOQIIV-ZIAGYGMSSA-N
XLogP3.77
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxypropanedioic acid;1-[(5-phenoxyfuran-2-yl)methyl]piperidine
CID 126460371
(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045463
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041202
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954532
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045436
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045627) is (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(Oc3ccccc3)o2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QZTZRQALVOQIIV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)14-10-21(9-13(14)16(22)23)8-12-6-7-15(25-12)24-11-4-2-1-3-5-11/h1-7,13-14H,8-10H2,(H,22,23)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-phenoxyfuran-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).