ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C12H19N3O3S — CID 86648458

IUPACethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@H](N)[C@H](OC)C2)s1
InChIInChI=1S/C12H19N3O3S/c1-3-18-11(16)10-6-14-12(19-10)15-5-4-8(13)9(7-15)17-2/h6,8-9H,3-5,7,13H2,1-2H3/t8-,9+/m0/s1
InChIKeyDRXVMMAOUFODII-DTWKUNHWSA-N
MW285.37 g/mol
LogP0.87
Rot. Bonds4

About ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 86648458) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID86648458
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@H](N)[C@H](OC)C2)s1
InChIInChI=1S/C12H19N3O3S/c1-3-18-11(16)10-6-14-12(19-10)15-5-4-8(13)9(7-15)17-2/h6,8-9H,3-5,7,13H2,1-2H3/t8-,9+/m0/s1
InChIKeyDRXVMMAOUFODII-DTWKUNHWSA-N
XLogP0.87
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-morpholinothiazole-5-carboxylate
CID 11053825
Ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 54595879
fluoro 2-[(3S)-4-[[(2E)-2-(1-chloro-2-methylprop-1-enyl)iminopropanoyl]amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829203
fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829217
fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dichloroprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829237
methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774353
Methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774414
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175152882
Methyl 2-[2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 175159135
fluoro 2-[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 143829244
Ethyl 2-(dibutylamino)-1,3-thiazole-5-carboxylate
CID 10880622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 86648458) is ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CC[C@H](N)[C@H](OC)C2)s1.
What is the InChIKey of ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is DRXVMMAOUFODII-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-18-11(16)10-6-14-12(19-10)15-5-4-8(13)9(7-15)17-2/h6,8-9H,3-5,7,13H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).