ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate

C16H22N2O5S — CID 92807736

IUPACethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccsc2C(=O)OC)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-15(20)11-5-4-7-18(9-11)10-13(19)17-12-6-8-24-14(12)16(21)22-2/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyHHPGTVDQOKUMLJ-NSHDSACASA-N
MW354.43 g/mol
LogP1.75
Rot. Bonds6

About ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 92807736) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID92807736
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccsc2C(=O)OC)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-15(20)11-5-4-7-18(9-11)10-13(19)17-12-6-8-24-14(12)16(21)22-2/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyHHPGTVDQOKUMLJ-NSHDSACASA-N
XLogP1.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate (CID 92807736) is ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccsc2C(=O)OC)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is HHPGTVDQOKUMLJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-15(20)11-5-4-7-18(9-11)10-13(19)17-12-6-8-24-14(12)16(21)22-2/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 92807736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).