(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane

C25H41NO — CID 139091655

IUPAC(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCCCCCCCCC[C@@H]1[C@H]2O[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25-24(27-25)21-26(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25H,2-12,16,19-21H2,1H3/t23-,24+,25-/m1/s1
InChIKeySIJZRJBQLRBOHL-DSNGMDLFSA-N
MW371.61 g/mol
LogP6.73
Rot. Bonds15

About (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane

(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 139091655) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID139091655
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCCCCCCCCC[C@@H]1[C@H]2O[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25-24(27-25)21-26(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25H,2-12,16,19-21H2,1H3/t23-,24+,25-/m1/s1
InChIKeySIJZRJBQLRBOHL-DSNGMDLFSA-N
XLogP6.73
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
CID 102356628
3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10078842
1-benzyl-3-decyl-2H-imidazole
CID 69393600
1-benzyl-3-hexyl-3,6-dihydro-2H-pyridine
CID 146451701
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
(3R,5R)-2-benzyl-5-hexyl-3-phenyl-1,2-oxazolidine
CID 11034663
(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
CID 102428131
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
CID 69396806

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane (CID 139091655) is (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane is CCCCCCCCCCCCCC[C@@H]1[C@H]2O[C@H]2CN1Cc1ccccc1.
What is the InChIKey of (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is SIJZRJBQLRBOHL-DSNGMDLFSA-N. The full InChI is InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25-24(27-25)21-26(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25H,2-12,16,19-21H2,1H3/t23-,24+,25-/m1/s1.
What are the key properties of (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane?
(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 371.61 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 139091655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).