(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H22N4O6 — CID 57139758

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57139758) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57139758
• Molecular Formula: C16H22N4O6
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.15
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COC(=O)NCC1=NCC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1
• InChI: InChI=1S/C16H22N4O6/c1-7(21)12-10-3-9(13(15(23)24)20(10)14(12)22)8-4-17-11(18-5-8)6-19-16(25)26-2/h7-8,10,12,21H,3-6H2,1-2H3,(H,17,18)(H,19,25)(H,23,24)/t7-,10-,12-/m1/s1
• InChIKey: SPRCMTBRBWLVKU-NYRNMGCKSA-N
• XLogP: -1.09
• TPSA: 140.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57139758) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)NCC1=NCC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is SPRCMTBRBWLVKU-NYRNMGCKSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-7(21)12-10-3-9(13(15(23)24)20(10)14(12)22)8-4-17-11(18-5-8)6-19-16(25)26-2/h7-8,10,12,21H,3-6H2,1-2H3,(H,17,18)(H,19,25)(H,23,24)/t7-,10-,12-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).