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

C16H23NO4 — CID 11346897

IUPAC(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyUIVOURYCXDWHCU-BFPXCNAZSA-N
MW293.36 g/mol
LogP1.30
Rot. Bonds4

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

(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 11346897) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID11346897
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyUIVOURYCXDWHCU-BFPXCNAZSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.30
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 (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 11346897) is (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C.
What is the InChIKey of (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is UIVOURYCXDWHCU-BFPXCNAZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1.
What are the key properties of (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 293.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 11346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).