[(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C19H27N3O7 — CID 67791316

About [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67791316) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• PubChem CID: 67791316
• Molecular Formula: C19H27N3O7
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.18
• IUPAC Name: [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• SMILES: CC(=C[C@@H]1C[C@@H](OC(=O)N(C)C)CN1)C1=C(OC(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
• InChI: InChI=1S/C19H27N3O7/c1-9(5-11-6-12(8-20-11)28-18(25)21(3)4)13-7-14-15(10(2)23)16(24)22(14)17(13)29-19(26)27/h5,10-12,14-15,20,23H,6-8H2,1-4H3,(H,26,27)/t10-,11-,12-,14-,15-/m1/s1
• InChIKey: LXCROGODAGYLLE-URFZWBKFSA-N
• XLogP: 0.88
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 67791316) is [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is CC(=C[C@@H]1C[C@@H](OC(=O)N(C)C)CN1)C1=C(OC(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.

What is the InChIKey of [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is LXCROGODAGYLLE-URFZWBKFSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-9(5-11-6-12(8-20-11)28-18(25)21(3)4)13-7-14-15(10(2)23)16(24)22(14)17(13)29-19(26)27/h5,10-12,14-15,20,23H,6-8H2,1-4H3,(H,26,27)/t10-,11-,12-,14-,15-/m1/s1.

What are the key properties of [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 409.44 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-3-[1-[(2S,4R)-4-(dimethylcarbamoyloxy)pyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67791316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).