ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate

C21H30N2O7S — CID 59735069

IUPACethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2csc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCC(=O)C1
InChIInChI=1S/C21H30N2O7S/c1-8-28-15(25)21(10-9-13(24)11-21)14-12-31-16(22-14)23(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h12H,8-11H2,1-7H3
InChIKeyOLAZXGPYNCRZEZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.37
Rot. Bonds4

About ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate

ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate (PubChem CID 59735069) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
PubChem CID59735069
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Nameethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2csc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCC(=O)C1
InChIInChI=1S/C21H30N2O7S/c1-8-28-15(25)21(10-9-13(24)11-21)14-12-31-16(22-14)23(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h12H,8-11H2,1-7H3
InChIKeyOLAZXGPYNCRZEZ-UHFFFAOYSA-N
XLogP4.37
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-(2-((Tert-butoxycarbonyl)amino)thiazol-4-yl)-3-oxocyclopentane-1-carboxylic acid
CID 59735021
Ethyl 1-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)-3-oxocyclopentane-1-carboxylate
CID 59735047
N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
CID 59735061
Ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
CID 142892430
Ethyl 1-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
CID 163532984

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate (CID 59735069) is ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate is CCOC(=O)C1(c2csc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)CCC(=O)C1.
What is the InChIKey of ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
The InChIKey is OLAZXGPYNCRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-8-28-15(25)21(10-9-13(24)11-21)14-12-31-16(22-14)23(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h12H,8-11H2,1-7H3.
What are the key properties of ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate?
ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 59735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).