ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

C15H20N3O3S+ — CID 2540011

IUPACethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sccc2C#N)C1
InChIInChI=1S/C15H19N3O3S/c1-2-21-15(20)12-4-3-6-18(9-12)10-13(19)17-14-11(8-16)5-7-22-14/h5,7,12H,2-4,6,9-10H2,1H3,(H,17,19)/p+1/t12-/m0/s1
InChIKeyFWDOKFSSHFMHEN-LBPRGKRZSA-O
MW322.41 g/mol
LogP0.42
Rot. Bonds5

About ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 2540011) has the molecular formula C15H20N3O3S+ and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID2540011
Molecular FormulaC15H20N3O3S+
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Nameethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sccc2C#N)C1
InChIInChI=1S/C15H19N3O3S/c1-2-21-15(20)12-4-3-6-18(9-12)10-13(19)17-14-11(8-16)5-7-22-14/h5,7,12H,2-4,6,9-10H2,1H3,(H,17,19)/p+1/t12-/m0/s1
InChIKeyFWDOKFSSHFMHEN-LBPRGKRZSA-O
XLogP0.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986378
ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
2-[4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9450347
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 2540011) is ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2sccc2C#N)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is FWDOKFSSHFMHEN-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H19N3O3S/c1-2-21-15(20)12-4-3-6-18(9-12)10-13(19)17-14-11(8-16)5-7-22-14/h5,7,12H,2-4,6,9-10H2,1H3,(H,17,19)/p+1/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).