ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C18H27N3O5S — CID 74079762

IUPACethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H27N3O5S/c1-3-5-7-13(10-20(25)12-22)17(23)21-9-6-8-15(21)16-19-14(11-27-16)18(24)26-4-2/h11-13,15,25H,3-10H2,1-2H3
InChIKeyHTZRWQVDQUQXMW-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.64
Rot. Bonds10

About ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 74079762) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID74079762
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H27N3O5S/c1-3-5-7-13(10-20(25)12-22)17(23)21-9-6-8-15(21)16-19-14(11-27-16)18(24)26-4-2/h11-13,15,25H,3-10H2,1-2H3
InChIKeyHTZRWQVDQUQXMW-UHFFFAOYSA-N
XLogP2.64
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 74079762) is ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HTZRWQVDQUQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-5-7-13(10-20(25)12-22)17(23)21-9-6-8-15(21)16-19-14(11-27-16)18(24)26-4-2/h11-13,15,25H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 74079762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).