2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid

C13H16N2O5S — CID 115285222

IUPAC2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCOC(=O)C1CCCN1C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O5S/c1-20-12(18)8-4-2-6-15(8)13(19)14-10(11(16)17)9-5-3-7-21-9/h3,5,7-8,10H,2,4,6H2,1H3,(H,14,19)(H,16,17)
InChIKeyBCQMMBBQYWWNGD-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.22
Rot. Bonds4

About 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid

2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115285222) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115285222
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCOC(=O)C1CCCN1C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O5S/c1-20-12(18)8-4-2-6-15(8)13(19)14-10(11(16)17)9-5-3-7-21-9/h3,5,7-8,10H,2,4,6H2,1H3,(H,14,19)(H,16,17)
InChIKeyBCQMMBBQYWWNGD-UHFFFAOYSA-N
XLogP1.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-amino-2-thiophen-2-ylacetyl)piperidine-2-carboxylate
CID 115286566
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61199397
2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 104968052
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285633
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285319
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285515
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
(2S)-5-amino-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61199399
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
2-[(2-methoxycyclopentyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285471

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid (CID 115285222) is 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid is COC(=O)C1CCCN1C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is BCQMMBBQYWWNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-12(18)8-4-2-6-15(8)13(19)14-10(11(16)17)9-5-3-7-21-9/h3,5,7-8,10H,2,4,6H2,1H3,(H,14,19)(H,16,17).
What are the key properties of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid?
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 312.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).