methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate

C17H16FNO3S — CID 16668684

IUPACmethyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)13-10-19(16(20)15-7-4-8-23-15)9-12(13)11-5-2-3-6-14(11)18/h2-8,12-13H,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyPBUCSCNRZCQQOU-OLZOCXBDSA-N
MW333.38 g/mol
LogP2.92
Rot. Bonds3

About methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 16668684) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
PubChem CID16668684
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namemethyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)13-10-19(16(20)15-7-4-8-23-15)9-12(13)11-5-2-3-6-14(11)18/h2-8,12-13H,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyPBUCSCNRZCQQOU-OLZOCXBDSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
Ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45192756
Ethyl 1-(4-phenylthiophene-2-carbonyl)azepane-4-carboxylate
CID 49791385
N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680415
(2R,3S,5S)-5-(hydroxymethyl)-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432273
Ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 45195714
1-[5-(4-Fluorophenyl)thiophene-2-carbonyl]-2-methylpyrrolidine
CID 46082896
N,N-diethyl-2-(4-fluorophenyl)thiophene-3-carboxamide
CID 71059174
4-Phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 9535495
[4-Phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42680175
methyl (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 16668525
(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668527

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate (CID 16668684) is methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F.
What is the InChIKey of methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is PBUCSCNRZCQQOU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-22-17(21)13-10-19(16(20)15-7-4-8-23-15)9-12(13)11-5-2-3-6-14(11)18/h2-8,12-13H,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).