(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

C19H22FN3O2S — CID 133120521

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(C3CCNN3)s2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-13-3-1-2-12(8-13)15-10-23(11-16(15)19(24)25)9-14-4-5-18(26-14)17-6-7-21-22-17/h1-5,8,15-17,21-22H,6-7,9-11H2,(H,24,25)/t15-,16+,17?/m0/s1
InChIKeySATRTYAHDJKZCF-RTKIROINSA-N
MW375.47 g/mol
LogP2.73
Rot. Bonds5

About (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 133120521) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID133120521
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(C3CCNN3)s2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-13-3-1-2-12(8-13)15-10-23(11-16(15)19(24)25)9-14-4-5-18(26-14)17-6-7-21-22-17/h1-5,8,15-17,21-22H,6-7,9-11H2,(H,24,25)/t15-,16+,17?/m0/s1
InChIKeySATRTYAHDJKZCF-RTKIROINSA-N
XLogP2.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133123353
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045450
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
CID 97077260
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
5-[[2-(3-fluorophenyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 138003841
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 133120521) is (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(C3CCNN3)s2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SATRTYAHDJKZCF-RTKIROINSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c20-13-3-1-2-12(8-13)15-10-23(11-16(15)19(24)25)9-14-4-5-18(26-14)17-6-7-21-22-17/h1-5,8,15-17,21-22H,6-7,9-11H2,(H,24,25)/t15-,16+,17?/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).