(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C18H19NO4S — CID 120953537

IUPAC(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc(OCc3cccs3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12-9-19(10-16(12)18(21)22)17(20)13-4-2-5-14(8-13)23-11-15-6-3-7-24-15/h2-8,12,16H,9-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyATCLICIXMKVNIO-MLGOLLRUSA-N
MW345.42 g/mol
LogP3.12
Rot. Bonds5

About (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953537) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953537
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc(OCc3cccs3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12-9-19(10-16(12)18(21)22)17(20)13-4-2-5-14(8-13)23-11-15-6-3-7-24-15/h2-8,12,16H,9-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyATCLICIXMKVNIO-MLGOLLRUSA-N
XLogP3.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124703583
1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 122135504
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(thiophen-2-ylmethoxy)phenyl]methanone
CID 39896443
N-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46443461
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55723349
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952979
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(thiophen-2-ylmethoxy)phenyl]methanone
CID 39945412
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 8815293

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 120953537) is (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cccc(OCc3cccs3)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ATCLICIXMKVNIO-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-9-19(10-16(12)18(21)22)17(20)13-4-2-5-14(8-13)23-11-15-6-3-7-24-15/h2-8,12,16H,9-11H2,1H3,(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).