5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

C18H19NO4S — CID 119186829

IUPAC5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(COCc3ccccc3)C2)s1
InChIInChI=1S/C18H19NO4S/c20-17(15-6-7-16(24-15)18(21)22)19-9-8-14(10-19)12-23-11-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,21,22)
InChIKeyRCTRRXSVBWMATG-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.13
Rot. Bonds6

About 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 119186829) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID119186829
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(COCc3ccccc3)C2)s1
InChIInChI=1S/C18H19NO4S/c20-17(15-6-7-16(24-15)18(21)22)19-9-8-14(10-19)12-23-11-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,21,22)
InChIKeyRCTRRXSVBWMATG-UHFFFAOYSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119336588
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119336587
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 124699470
(2-fluorophenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505160

Frequently Asked Questions

What is the IUPAC name of 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (CID 119186829) is 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC(COCc3ccccc3)C2)s1.
What is the InChIKey of 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is RCTRRXSVBWMATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(15-6-7-16(24-15)18(21)22)19-9-8-14(10-19)12-23-11-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,21,22).
What are the key properties of 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119186829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).