ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C18H29NO8 — CID 135018673

IUPACethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-7-24-16(22)12-8-9-13(25-10(2)20)15(26-11(3)21)14(12)19-17(23)27-18(4,5)6/h12-15H,7-9H2,1-6H3,(H,19,23)/t12-,13+,14+,15+/m0/s1
InChIKeySPJJWKJKFOMSEH-GBJTYRQASA-N
MW387.43 g/mol
LogP1.72
Rot. Bonds5

About ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 135018673) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID135018673
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Nameethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-7-24-16(22)12-8-9-13(25-10(2)20)15(26-11(3)21)14(12)19-17(23)27-18(4,5)6/h12-15H,7-9H2,1-6H3,(H,19,23)/t12-,13+,14+,15+/m0/s1
InChIKeySPJJWKJKFOMSEH-GBJTYRQASA-N
XLogP1.72
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 135018673) is ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is SPJJWKJKFOMSEH-GBJTYRQASA-N. The full InChI is InChI=1S/C18H29NO8/c1-7-24-16(22)12-8-9-13(25-10(2)20)15(26-11(3)21)14(12)19-17(23)27-18(4,5)6/h12-15H,7-9H2,1-6H3,(H,19,23)/t12-,13+,14+,15+/m0/s1.
What are the key properties of ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 135018673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).