1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C12H13N3O3S — CID 63032930

IUPAC1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C12H13N3O3S/c13-5-8-2-4-19-11(8)14-10(16)7-15-3-1-9(6-15)12(17)18/h2,4,9H,1,3,6-7H2,(H,14,16)(H,17,18)
InChIKeyJVOMGHGFYQDCDU-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.96
Rot. Bonds4

About 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032930) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID63032930
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C12H13N3O3S/c13-5-8-2-4-19-11(8)14-10(16)7-15-3-1-9(6-15)12(17)18/h2,4,9H,1,3,6-7H2,(H,14,16)(H,17,18)
InChIKeyJVOMGHGFYQDCDU-UHFFFAOYSA-N
XLogP0.96
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742622
N-(3-cyanothiophen-2-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898672
N-(3-cyanothiophen-2-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 86976852
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441838
ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 33112194
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
N-(3-cyanothiophen-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2241121
N-(3-cyanothiophen-2-yl)-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 86773779
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
CID 63137212
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63148712
N-(3-cyanothiophen-2-yl)-3-[3-(methylamino)pyrrolidin-1-yl]propanamide
CID 115300684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 63032930) is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is N#Cc1ccsc1NC(=O)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JVOMGHGFYQDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-5-8-2-4-19-11(8)14-10(16)7-15-3-1-9(6-15)12(17)18/h2,4,9H,1,3,6-7H2,(H,14,16)(H,17,18).
What are the key properties of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).