[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate

C12H16N2O5 — CID 70345905

IUPAC[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate
SMILESCOC(=O)N[C@]12C=CC=C[C@H]1CN(OC(=O)OC)C2
InChIInChI=1S/C12H16N2O5/c1-17-10(15)13-12-6-4-3-5-9(12)7-14(8-12)19-11(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,15)/t9-,12-/m0/s1
InChIKeyUKMVGJVCCAMSNC-CABZTGNLSA-N
MW268.27 g/mol
LogP0.84
Rot. Bonds2

About [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate

[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate (PubChem CID 70345905) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate
PubChem CID70345905
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate
SMILESCOC(=O)N[C@]12C=CC=C[C@H]1CN(OC(=O)OC)C2
InChIInChI=1S/C12H16N2O5/c1-17-10(15)13-12-6-4-3-5-9(12)7-14(8-12)19-11(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,15)/t9-,12-/m0/s1
InChIKeyUKMVGJVCCAMSNC-CABZTGNLSA-N
XLogP0.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate?
The IUPAC name of [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate (CID 70345905) is [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate.
What is the SMILES notation for [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate?
The canonical SMILES for [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate is COC(=O)N[C@]12C=CC=C[C@H]1CN(OC(=O)OC)C2.
What is the InChIKey of [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate?
The InChIKey is UKMVGJVCCAMSNC-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-17-10(15)13-12-6-4-3-5-9(12)7-14(8-12)19-11(16)18-2/h3-6,9H,7-8H2,1-2H3,(H,13,15)/t9-,12-/m0/s1.
What are the key properties of [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate?
[(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate has a molecular weight of 268.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-7a-(methoxycarbonylamino)-3,3a-dihydro-1H-isoindol-2-yl] methyl carbonate is sourced from PubChem (CID 70345905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).