2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid

C12H16N2O3S — CID 113278766

IUPAC2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC1(C(=O)NC(C(=O)O)c2cccs2)CCCN1
InChIInChI=1S/C12H16N2O3S/c1-12(5-3-6-13-12)11(17)14-9(10(15)16)8-4-2-7-18-8/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyOMFXMDIAWCBCDZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.13
Rot. Bonds4

About 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid

2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 113278766) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID113278766
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCC1(C(=O)NC(C(=O)O)c2cccs2)CCCN1
InChIInChI=1S/C12H16N2O3S/c1-12(5-3-6-13-12)11(17)14-9(10(15)16)8-4-2-7-18-8/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyOMFXMDIAWCBCDZ-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104596315
2-(1-methylpyrazol-4-yl)-2-[(2-methylpyrrolidine-2-carbonyl)amino]acetic acid
CID 115288702
methyl 2-[(2-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 104596729
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285515
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrrolidine-2-carboxamide
CID 81410580
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyrrolidine-2-carboxamide
CID 107863123
2-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81379976
N-(3-hydroxy-1-phenylpropyl)-2-methylpyrrolidine-2-carboxamide;hydrochloride
CID 110012103
(2-methylpiperidin-2-yl)-thiophen-2-ylmethanone
CID 116614225
(2S)-N-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 141351303
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid (CID 113278766) is 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid is CC1(C(=O)NC(C(=O)O)c2cccs2)CCCN1.
What is the InChIKey of 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is OMFXMDIAWCBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(5-3-6-13-12)11(17)14-9(10(15)16)8-4-2-7-18-8/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid?
2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 268.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).