(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C11H18BrNO — CID 130646138

IUPAC(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=C(Br)CNC1[C@@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C11H18BrNO/c1-7(12)6-13-9-8-4-5-14-10(8)11(9,2)3/h8-10,13H,1,4-6H2,2-3H3/t8-,9?,10-/m0/s1
InChIKeyHCULAGWZKCBGFB-SMILAEQMSA-N
MW260.18 g/mol
LogP2.30
Rot. Bonds3

About (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 130646138) has the molecular formula C11H18BrNO and a molecular weight of 260.18 g/mol. Its IUPAC name is (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID130646138
Molecular FormulaC11H18BrNO
Molecular Weight260.18 g/mol
Exact Mass259.06
IUPAC Name(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESC=C(Br)CNC1[C@@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C11H18BrNO/c1-7(12)6-13-9-8-4-5-14-10(8)11(9,2)3/h8-10,13H,1,4-6H2,2-3H3/t8-,9?,10-/m0/s1
InChIKeyHCULAGWZKCBGFB-SMILAEQMSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 130646138) is (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is C=C(Br)CNC1[C@@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is HCULAGWZKCBGFB-SMILAEQMSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-7(12)6-13-9-8-4-5-14-10(8)11(9,2)3/h8-10,13H,1,4-6H2,2-3H3/t8-,9?,10-/m0/s1.
What are the key properties of (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 260.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 130646138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).