benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate

C20H25N3O5 — CID 156597190

About benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate

benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate (PubChem CID 156597190) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
• PubChem CID: 156597190
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1[C@H](O)C=C(C#N)C[C@@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)23-17-15(9-14(11-21)10-16(17)24)22-18(25)27-12-13-7-5-4-6-8-13/h4-8,10,15-17,24H,9,12H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+,17+/m0/s1
• InChIKey: VDUWSSFFENPKFD-GVDBMIGSSA-N
• XLogP: 2.39
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?

The IUPAC name of benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate (CID 156597190) is benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate.

What is the SMILES notation for benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?

The canonical SMILES for benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H](O)C=C(C#N)C[C@@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?

The InChIKey is VDUWSSFFENPKFD-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)23-17-15(9-14(11-21)10-16(17)24)22-18(25)27-12-13-7-5-4-6-8-13/h4-8,10,15-17,24H,9,12H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+,17+/m0/s1.

What are the key properties of benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate?

benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate has a molecular weight of 387.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 156597190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).