(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane

C14H16BrN — CID 101087031

IUPAC(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane
SMILESC=C1N(Cc2ccccc2)C[C@@]2(C)C[C@@]12Br
InChIInChI=1S/C14H16BrN/c1-11-14(15)9-13(14,2)10-16(11)8-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyCEAKDAPUGUJRCO-ZIAGYGMSSA-N
MW278.19 g/mol
LogP3.56
Rot. Bonds2

About (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane (PubChem CID 101087031) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane
PubChem CID101087031
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane
SMILESC=C1N(Cc2ccccc2)C[C@@]2(C)C[C@@]12Br
InChIInChI=1S/C14H16BrN/c1-11-14(15)9-13(14,2)10-16(11)8-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyCEAKDAPUGUJRCO-ZIAGYGMSSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
4-benzyl-2,2,7,7-tetramethyl-1,4-diazepan-5-one
CID 57087301
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione
CID 122394347
5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
CID 67974419
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
(2S)-1-benzyl-2-methyl-2-prop-2-enylaziridine
CID 101369761
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane (CID 101087031) is (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane is C=C1N(Cc2ccccc2)C[C@@]2(C)C[C@@]12Br.
What is the InChIKey of (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane?
The InChIKey is CEAKDAPUGUJRCO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16BrN/c1-11-14(15)9-13(14,2)10-16(11)8-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane has a molecular weight of 278.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 101087031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).