dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate

C21H30N2O8 — CID 16725031

IUPACdimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H](C[C@@H]3C(=O)NCCNC(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C21H30N2O8/c1-19(2,3)30-18(27)23-7-6-22-15(24)12-9-10-8-11(12)14-13(10)20(16(25)28-4)21(14,31-20)17(26)29-5/h10-14H,6-9H2,1-5H3,(H,22,24)(H,23,27)/t10-,11+,12-,13-,14+,20-,21+/m0/s1
InChIKeyKASSEASJOPQCBO-OMHKZZRQSA-N
MW438.48 g/mol
LogP0.38
Rot. Bonds6

About dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate

dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate (PubChem CID 16725031) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
PubChem CID16725031
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Namedimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H](C[C@@H]3C(=O)NCCNC(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C21H30N2O8/c1-19(2,3)30-18(27)23-7-6-22-15(24)12-9-10-8-11(12)14-13(10)20(16(25)28-4)21(14,31-20)17(26)29-5/h10-14H,6-9H2,1-5H3,(H,22,24)(H,23,27)/t10-,11+,12-,13-,14+,20-,21+/m0/s1
InChIKeyKASSEASJOPQCBO-OMHKZZRQSA-N
XLogP0.38
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate (CID 16725031) is dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate is COC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H](C[C@@H]3C(=O)NCCNC(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The InChIKey is KASSEASJOPQCBO-OMHKZZRQSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-19(2,3)30-18(27)23-7-6-22-15(24)12-9-10-8-11(12)14-13(10)20(16(25)28-4)21(14,31-20)17(26)29-5/h10-14H,6-9H2,1-5H3,(H,22,24)(H,23,27)/t10-,11+,12-,13-,14+,20-,21+/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate has a molecular weight of 438.48 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate is sourced from PubChem (CID 16725031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).