ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C24H41N3O7 — CID 134335654

IUPACethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCOC)C2)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H41N3O7/c1-7-32-22(29)17-13-19(26-23(30)34-24(3,4)5)21(25-16(2)28)20(14-17)27-10-8-9-18(15-27)33-12-11-31-6/h14,18-21H,7-13,15H2,1-6H3,(H,25,28)(H,26,30)/t18-,19-,20+,21+/m0/s1
InChIKeyUOXOTQNBGWIDFC-UWHLTILDSA-N
MW483.61 g/mol
LogP1.77
Rot. Bonds9

About ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 134335654) has the molecular formula C24H41N3O7 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID134335654
Molecular FormulaC24H41N3O7
Molecular Weight483.61 g/mol
Exact Mass483.29
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCOC)C2)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H41N3O7/c1-7-32-22(29)17-13-19(26-23(30)34-24(3,4)5)21(25-16(2)28)20(14-17)27-10-8-9-18(15-27)33-12-11-31-6/h14,18-21H,7-13,15H2,1-6H3,(H,25,28)(H,26,30)/t18-,19-,20+,21+/m0/s1
InChIKeyUOXOTQNBGWIDFC-UWHLTILDSA-N
XLogP1.77
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 134335654) is ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCOC)C2)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is UOXOTQNBGWIDFC-UWHLTILDSA-N. The full InChI is InChI=1S/C24H41N3O7/c1-7-32-22(29)17-13-19(26-23(30)34-24(3,4)5)21(25-16(2)28)20(14-17)27-10-8-9-18(15-27)33-12-11-31-6/h14,18-21H,7-13,15H2,1-6H3,(H,25,28)(H,26,30)/t18-,19-,20+,21+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 134335654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).