(1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H22N2O5 — CID 145491181

About (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 145491181) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

• Compound Name: (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• PubChem CID: 145491181
• Molecular Formula: C15H22N2O5
• Molecular Weight: 310.35 g/mol
• Exact Mass: 310.15
• IUPAC Name: (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• SMILES: C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@]2(N)CCO
• InChI: InChI=1S/C15H22N2O5/c1-13-14(16,7-8-18)11(20)17-15(13,12(21)22-13)10(19)9-5-3-2-4-6-9/h3,5,9-10,18-19H,2,4,6-8,16H2,1H3,(H,17,20)/t9-,10+,13+,14-,15+/m1/s1
• InChIKey: LSJPGULWIIPGRR-BMKCNNPASA-N
• XLogP: -1.03
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.35
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The IUPAC name of (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 145491181) is (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

What is the SMILES notation for (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The canonical SMILES for (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@]2(N)CCO.

What is the InChIKey of (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

The InChIKey is LSJPGULWIIPGRR-BMKCNNPASA-N. The full InChI is InChI=1S/C15H22N2O5/c1-13-14(16,7-8-18)11(20)17-15(13,12(21)22-13)10(19)9-5-3-2-4-6-9/h3,5,9-10,18-19H,2,4,6-8,16H2,1H3,(H,17,20)/t9-,10+,13+,14-,15+/m1/s1.

What are the key properties of (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?

(1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 310.35 g/mol, XLogP of -1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5S)-4-amino-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 145491181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).