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

C14H19NO4 — CID 171343244

IUPAC(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC[C@H]1C(=O)NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@H]12
InChIInChI=1S/C14H19NO4/c1-2-9-11-14(13(18)19-11,15-12(9)17)10(16)8-6-4-3-5-7-8/h4,6,8-11,16H,2-3,5,7H2,1H3,(H,15,17)/t8-,9-,10+,11+,14?/m1/s1
InChIKeyXVHAMJAGYHRHGJ-CAMXFFFOSA-N
MW265.31 g/mol
LogP0.52
Rot. Bonds3

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

(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 171343244) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID171343244
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC[C@H]1C(=O)NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@H]12
InChIInChI=1S/C14H19NO4/c1-2-9-11-14(13(18)19-11,15-12(9)17)10(16)8-6-4-3-5-7-8/h4,6,8-11,16H,2-3,5,7H2,1H3,(H,15,17)/t8-,9-,10+,11+,14?/m1/s1
InChIKeyXVHAMJAGYHRHGJ-CAMXFFFOSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 171343244) is (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC[C@H]1C(=O)NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@H]12.
What is the InChIKey of (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is XVHAMJAGYHRHGJ-CAMXFFFOSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-9-11-14(13(18)19-11,15-12(9)17)10(16)8-6-4-3-5-7-8/h4,6,8-11,16H,2-3,5,7H2,1H3,(H,15,17)/t8-,9-,10+,11+,14?/m1/s1.
What are the key properties of (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 265.31 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 171343244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).