(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C14H21NO4 — CID 25024402

IUPAC(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C14H21NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h8-10,16H,3-7H2,1-2H3,(H,15,17)/t8?,10-,13-,14-/m0/s1
InChIKeyDMKMUPGVQJIRJK-VUTFXXMESA-N
MW267.32 g/mol
LogP0.75
Rot. Bonds2

About (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 25024402) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID25024402
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C14H21NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h8-10,16H,3-7H2,1-2H3,(H,15,17)/t8?,10-,13-,14-/m0/s1
InChIKeyDMKMUPGVQJIRJK-VUTFXXMESA-N
XLogP0.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 25024402) is (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C.
What is the InChIKey of (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is DMKMUPGVQJIRJK-VUTFXXMESA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h8-10,16H,3-7H2,1-2H3,(H,15,17)/t8?,10-,13-,14-/m0/s1.
What are the key properties of (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 267.32 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 25024402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).