(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid

C16H18N2O3S — CID 124610385

IUPAC(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cccn2Cc2cccs2)C1
InChIInChI=1S/C16H18N2O3S/c1-16(15(20)21)6-8-18(11-16)14(19)13-5-2-7-17(13)10-12-4-3-9-22-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyURNOWYYETGTYBR-INIZCTEOSA-N
MW318.40 g/mol
LogP2.53
Rot. Bonds4

About (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610385) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124610385
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cccn2Cc2cccs2)C1
InChIInChI=1S/C16H18N2O3S/c1-16(15(20)21)6-8-18(11-16)14(19)13-5-2-7-17(13)10-12-4-3-9-22-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyURNOWYYETGTYBR-INIZCTEOSA-N
XLogP2.53
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
CID 119168407
(3R)-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610662
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178450
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
N,N-diethyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55930197
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95589892
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 126795760

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 124610385) is (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cccn2Cc2cccs2)C1.
What is the InChIKey of (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is URNOWYYETGTYBR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(15(20)21)6-8-18(11-16)14(19)13-5-2-7-17(13)10-12-4-3-9-22-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).