methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate

C18H29NO6 — CID 168934461

IUPACmethyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19(16(22)25-18(4,5)6)13-10-8-9-12(11-13)14(20)23-7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1
InChIKeyMWDIIQOWPBQMNK-CHWSQXEVSA-N
MW355.43 g/mol
LogP3.67
Rot. Bonds2

About methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate (PubChem CID 168934461) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate
PubChem CID168934461
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namemethyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19(16(22)25-18(4,5)6)13-10-8-9-12(11-13)14(20)23-7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1
InChIKeyMWDIIQOWPBQMNK-CHWSQXEVSA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate (CID 168934461) is methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate?
The InChIKey is MWDIIQOWPBQMNK-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H29NO6/c1-17(2,3)24-15(21)19(16(22)25-18(4,5)6)13-10-8-9-12(11-13)14(20)23-7/h8,10,12-13H,9,11H2,1-7H3/t12-,13-/m1/s1.
What are the key properties of methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 168934461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).