(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H27N3O4 — CID 162501713

IUPAC(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1(OC(=O)N2CC3C(CCNC(=O)N4Cc5ccccc5C4)C3C2)COC1
InChIInChI=1S/C21H27N3O4/c1-21(12-27-13-21)28-20(26)24-10-17-16(18(17)11-24)6-7-22-19(25)23-8-14-4-2-3-5-15(14)9-23/h2-5,16-18H,6-13H2,1H3,(H,22,25)
InChIKeyVDCFRFUULZKZCF-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.21
Rot. Bonds4

About (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162501713) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162501713
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1(OC(=O)N2CC3C(CCNC(=O)N4Cc5ccccc5C4)C3C2)COC1
InChIInChI=1S/C21H27N3O4/c1-21(12-27-13-21)28-20(26)24-10-17-16(18(17)11-24)6-7-22-19(25)23-8-14-4-2-3-5-15(14)9-23/h2-5,16-18H,6-13H2,1H3,(H,22,25)
InChIKeyVDCFRFUULZKZCF-UHFFFAOYSA-N
XLogP2.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162501713) is (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC1(OC(=O)N2CC3C(CCNC(=O)N4Cc5ccccc5C4)C3C2)COC1.
What is the InChIKey of (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VDCFRFUULZKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(12-27-13-21)28-20(26)24-10-17-16(18(17)11-24)6-7-22-19(25)23-8-14-4-2-3-5-15(14)9-23/h2-5,16-18H,6-13H2,1H3,(H,22,25).
What are the key properties of (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
(3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) 6-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162501713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).